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N-(tert-Butoxycarbonyl)-L-alanine structure
N-(tert-Butoxycarbonyl)-L-alanine structure

N-(tert-Butoxycarbonyl)-L-alanine

Iupac Name:(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.: 15761-38-3
Molecular Weight:189.21
Modify Date.: 2023-03-06 11:14
Introduction:

Used in biochemical reagents and peptide synthesis.

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1. Names and Identifiers
1.1 Name
N-(tert-Butoxycarbonyl)-L-alanine
1.2 Synonyms

(2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propanoate (2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid BOC-ALA BOC-ALANINE BOC-ALA-OH BOC-L-ALA BOC-L-ALANINE BOC-L-ALANINE-OH BOC-L-ALA-OH Boc-SS-Ala-OH Boc-Β-Ala-OH EINECS 239-847-8 H-ALPHA-T-BOC-L-ALANINE L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, ion(1-) L-Alanine, N-BOC protected l-Boc-alanine MFCD00037225 N-(t-Butoxycarbonyl)-L-alanine N-(tert-Butyloxycarbonyl)-l-alanine N-[t-Butoxycarbonyl]-l-alanine N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanine N-Boc-L-alanine N-t-BOC-L-alanine N-tert-butoxycarbonyl-l-alanine N-tert-butyloxycarbonyl-(S)-alanine

1.3 CAS No.
15761-38-3
1.4 CID
85082
1.5 EINECS(EC#)
239-847-8
1.6 Molecular Formula
C8H15NO4 (isomer)
1.7 Inchi
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
1.8 InChkey
QVHJQCGUWFKTSE-YFKPBYRVSA-N
1.9 Canonical Smiles
CC(C(=O)O)NC(=O)OC(C)(C)C
1.10 Isomers Smiles
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
2. Properties
2.1 Density
1.2321 (rough estimate)
2.1 Melting point
79-83 °C(lit.)
2.1 Boiling point
324.46°C (rough estimate)
2.1 Refractive index
-25.5 ° (C=2, AcOH)
2.1 Flash Point
147.9°C
2.1 Precise Quality
189.100113
2.1 PSA
75.63000
2.1 logP
1.37510
2.1 Appearance
White Granular Powder
2.2 Storage
Keep Cold.
2.3 Chemical Properties
White to off-white microcrystalline powder N-(tert-Butoxycarbonyl)-L-alanineSupplier
2.4 Color/Form
White
2.5 pKa
4.02±0.10(Predicted)
2.6 Water Solubility
Appearance:White to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
2.7 Stability
Stable under normal temperatures and pressures.
2.8 StorageTemp
Sealed in dry,2-8°C
3. Safety and Handling
3.1 Hazard Codes
Xi,Xn
3.1 Risk Statements
20/21/22-36/37/38
3.1 Safety Statements
24/25-36-26
3.1 Hazard Class
IRRITANT
3.1 Hazard Declaration
H315
3.1 RIDADR
OTH
3.1 Caution Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
3.1 WGK Germany
3
3.1 Safety

Hazard Codes:?IrritantXi,HarmfulXn
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
HazardClass: IRRITANT

4. 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

7. Other Information
7.0 BRN
1726365
7.1 Chemical Properties
White to off-white microcrystalline powder
7.2 Manufacturing Info
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-: ACTIVE
7.3 Uses
Boc-Ala-OH can be used:
  • In the preparation of N-propargylalanine, a key precursor to generate N-(3-aryl)propylated alanine residues.
  • In the resolution of racemic mixture of 3,3′-bis(benzyloxy)-1,1′-binaphthalene-2,2′-diol.
  • In the one-pot synthesis of hybrid tripeptidomimetics containing both amide and imide functionalities.

8. Computational chemical data
  • Molecular Weight: 189.21g/mol
  • Molecular Formula: C8H15NO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 189.10010796
  • Monoisotopic Mass: 189.10010796
  • Complexity: 207
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 75.6
  • Heavy Atom Count: 13
  • 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: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzBgAQCCALABgAIAACQGAAAAAAAAAAAAIGIAAECAAAAACAIQAAAFgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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