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:?
Xi,
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
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
5. Synthesis Route
15761-38-3Total: 66 Synthesis Route
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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