methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 70946
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H17NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m0/s1
• InChIKey: GJDICGOCZGRDFM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: (S)-N-tert-Butoxycarbonylalanine methyl ester; Methyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate; L-Alanine methyl ester, N-BOC protected; N-(tert-Butoxycarbonyl)-L-alanine methyl ester; Boc-L-alanine methyl ester; Boc-Ala-OMe; N-(叔丁氧羰基)-L-丙氨酸甲酯; Boc-L-丙氨酸甲酯

Database IDs

• CAS Number: 28875-17-4
• MDL Number: MFCD00038513
• Beilstein Number: 1872545
• PubChem SID: 24866509; 162036654
• PubChem CID: 10856577

CALCULATED PROPERTIES

• Acid pKa: 13.468555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0592802
• LogD (pH = 7.4): 1.0592798
• Log P: 1.0592802
• Molar Refractivity: 50.1394 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.); 32-35°C
• Flash Point: 113 °C; 113°C; 235 °F; 235.4 °F
• Density: 1.03; 1.03 g/mL at 25 °C(lit.)
• Optical Rotation: [α]21/D -45°, c = 1 in methanol

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: ≥98.0% (TLC); 95+%; 99%
• Grade: purum
• Linear Formula: CH3CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 423572

Packaging
10 g in glass bottle