(2S)-2-{[(benzyloxy)carbonyl]amino}butanoic acid

• ChemBase ID: 242960
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(N[C@H](C(=O)O)CC)OCc1ccccc1
• Canonical SMILES: CC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: SZQMTCSQWUYUML-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
• Synonyms: (2S)-2-{[(benzyloxy)carbonyl]amino}butanoic acid; (S)-2-(((Benzyloxy)carbonyl)amino)butanoic acid

Database IDs

• CAS Number: 42918-86-5
• MDL Number: MFCD00077006
• PubChem SID: 164298870
• PubChem CID: 7349998

CALCULATED PROPERTIES

• Acid pKa: 3.8284514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4317008
• LogD (pH = 7.4): -1.1426632
• Log P: 2.106422
• Molar Refractivity: 60.7013 cm^3
• Polarizability: 23.83063 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%; 95+%