(2R)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38390
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• 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-/m1/s1
• InChIKey: QVHJQCGUWFKTSE-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-D-alanine; Boc-D-Ala-OH; Boc-D-Alanine; (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; Boc-D-Ala-OH; N-(tert-Butoxycarbonyl)-D-alanine; N-Boc-D-alanine; N-a-t-BOC-D-ALANINE; N-Alpha-t-Boc-D-alanine; Boc-D-丙氨酸; N-Boc-D-丙氨酸

Database IDs

• CAS Number: 7764-95-6
• MDL Number: MFCD00063123
• Beilstein Number: 2048396; 4905241
• PubChem SID: 161001697; 24849036
• PubChem CID: 637606

CALCULATED PROPERTIES

• Acid pKa: 3.9908156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6049154
• LogD (pH = 7.4): -2.2509282
• Log P: 0.91338605
• Molar Refractivity: 45.3703 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C; 82 - 85°C
• Optical Rotation: +26 (c=2 in acetic acid)
• Hydrophobicity(logP): 1.172

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC); 95%; 98%; 98+%
• Linear Formula: CH3CH[NHCO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 15048

Packaging
5, 25 g in poly bottle