N-Boc-L-valine

Iupac Name：(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Molecular Weight：217.26200

Modify Date.: 2023-02-19 09:26

Introduction: Boc-Vgl-OH is an important organic intermediate to synthetize substituted vinylglycine products. View more+

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1. Names and Identifiers

1.1 Name: N-Boc-L-valine
1.2 Synonyms: (2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoic acid (2S)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoic acid (2S)-2-[(tert-butoxy-oxomethyl)amino]-3-methylbutanoic acid (2S)-3-Methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate (2S)-3-Methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (S)-2-((tert-Butoxycarbonyl)amino)-3-methylbutanoic acid (S)-2-(Boc-amino)-3-methylbutyric acid (S)-2-(Boc-amino)-3-methylbutyricacid BOC-L-VAL BOC-L-Valine Boc-L-Valine-OH Boc-L-Val-OH BOC-VAL BOC-VALINE BOC-VALINE-OH BOC-VAL-OH Bok - L - valine EINECS 237-307-6 L-Valine, N-[(1,1-dimethylethoxy)carbonyl]- L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, ion(1-) MFCD00065605 N-(tert-Butoxycarbonyl)-L-valin N-(tert-Butoxycarbonyl)-L-valine N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valine N-Boc-valine N-t-Butoxycarbonyl-L-valine N-tert-Butoxycarbonyl-L-valine N-tert-Butyloxycarbonyl-L-valine t-Boc-L-valine tBoc-LVal-OH Valine, N-carboxy-, N-tert-butyl ester, L- (8CI)

1.3 CAS No.: 13734-41-3

1.4 CID: 83693

1.5 EINECS(EC#): 237-307-6

1.6 Molecular Formula: C10H19NO4 (isomer)

1.7 Inchi: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1

1.8 InChkey: SZXBQTSZISFIAO-ZETCQYMHSA-N

1.9 Canonical Smiles: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C

1.10 Isomers Smiles: CC(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C

2. Properties

2.1 Density: 1.079 g/cm3

2.1 Melting point: 77-80°C(lit.)

2.1 Boiling point: 341.8ºC at 760 mmHg

2.1 Refractive index: -6.5 ° (C=1, AcOH)

2.1 Flash Point: 160.5ºC

2.1 Precise Quality: 217.13100

2.1 PSA: 75.63000

2.1 logP: 2.01120

2.1 Appearance: White Fine Crystalline Powder

2.2 Storage: Keep Cold.

2.3 Chemical Properties: N-tert-butoxycarbonyl-L-proline iswhite fine crystalline powder

2.4 Color/Form: White

2.5 pKa: 4.01±0.10(Predicted)

2.6 Water Solubility: insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: Using tert-butoxycarbonyl azide and L-valine as raw materials, the crude product is obtained by acylation under alkaline conditions, and then extracted with ether and ethyl acetate, and then recrystallized to obtain a refined product.

3.2 Usage: Boc-Vgl-OH is an important organic intermediate to synthetize substituted vinylglycine products.

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT

4.1 RIDADR: OTH

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes: Xn
Risk Statements: 20/21/22-36/37/38
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25: Avoid contact with skin and eyes.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

13734-41-3Total: 37 Synthesis Route

72-18-4 650 Suppliers

13734-41-3 316 Suppliers

Literatures:
Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), , p. 2305 - 2308
Yield: null

4070-48-8 4 Suppliers

13734-41-3 316 Suppliers

Literatures:
Tetrahedron Letters, , vol. 54, # 42 p. 5686 - 5689
Yield: null

95499-91-5

13734-41-3 316 Suppliers

Literatures:
Voelkert, Martin; Koul, Surrinder; Mueller, Gernot H.; Lehnig, Manfred; Waldmann, Herbert Journal of Organic Chemistry, 2002 , vol. 67, # 20 p. 6902 - 6910
Yield: ~98%

View all

8. Precursor and Product

precursor:

18595-55-6

187884-05-5

81616-10-6

66447-55-0

128359-98-8

18595-34-1

851714-00-6

1027261-89-7

24424-99-5

1070-19-5

335628-19-8

95499-91-5

111970-72-0

335627-77-5

1538-75-6

16944-17-5

4070-48-8

75844-68-7

16965-08-5

58561-04-9

1361400-94-3

98015-52-2

72-18-4

16948-40-6

View all

product :

51803-69-1

3918-92-1

20488-27-1

3061-91-4

20556-16-5

15136-26-2

2854-40-2

59653-66-6

67865-71-8

87694-52-8

58561-04-9

14474-71-6

52084-13-6

79069-14-0

79069-51-5

78342-42-4

4333-20-4

45233-75-8

67655-94-1

23361-28-6

24164-06-5

3918-94-3

24601-74-9

3339-44-4

69558-55-0

View all

9. Other Information

9.0 Usage: N-Boc-L-valine is used in the multi-peptide synthesis and serves as the amino acid protection monomer.

9.1 Uses: Boc-Vgl-OH is an important organic intermediate to synthetize substituted vinylglycine products.

9.2 Chemical Properties: N-tert-butoxycarbonyl-L-proline is white fine crystalline powder

9.3 Uses: N-tert-butoxycarbonyl-L-proline is used in amino acid conjugates as proteasome inhibitors.

9.4 Storage Conditions: Using tert-butoxycarbonyl azide and L-valine as raw materials, the crude product is obtained by acylation under alkaline conditions, and then extracted with ether and ethyl acetate, and then recrystallized to obtain a refined product.

9.5 Manufacturing Info: L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-: INACTIVE

9.6 BRN: 1711290

9.7 Chemical Properties: white fine crystalline powder

9.8 Uses: Boc-L-Valine is used in amino acid conjugates as proteasome inhibitors.

10. Computational chemical data

Molecular Weight: 217.26200g/mol
Molecular Formula: C₁₀H₁₉NO₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 217.13140809
Monoisotopic Mass: 217.13140809
Complexity: 242
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 75.6
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADWzBgAQCCALABgAIAACQGAAAAAAAAAAAAIGIAAECABAAACAMQAAEFgAQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Boc-Vgl-OH- Reaction / Application on Synthetic works Dec 23 2020
Boc-Vgl-OH is an important organic intermediate to synthetize substituted vinylglycine products. The following example is about its application on the synthesis of bicyclic lactam peptidomimetics[1]. The N-hydroxysuccinimide ester of pyroglutamic acid was prepared by adding 10 mmol of DCC to a slur...

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