(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 132292
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1
• InChIKey: PHMBNDDHIBIDRQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• Synonyms: Z-Asp(OMe)-OH; N-Cbz-L-aspartic acid β-methyl ester; Z-L-Aspartic acid 4-methyl ester; N-Cbz-L-天冬氨酸 β-甲酯; N-苄氧羰基-L-天冬氨酸 4-甲酯

Database IDs

• CAS Number: 3160-47-2
• MDL Number: MFCD00133585
• Beilstein Number: 6279422
• PubChem SID: 162226569; 24890233
• PubChem CID: 7014888

CALCULATED PROPERTIES

• Acid pKa: 3.558094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8477773
• LogD (pH = 7.4): -2.269227
• Log P: 1.0879817
• Molar Refractivity: 66.9818 cm^3
• Polarizability: 26.53272 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: CH3O2CCH2CH(NHCO2CH2C6H5)CO2H

DETAILS

Sigma Aldrich - 96002

Packaging
5 g in poly bottle