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

• ChemBase ID: 796282
• Molecular Formular: C12H13NO6
• Molecular Mass: 267.23472
• Monoisotopic Mass: 267.07428714
• SMILES: OC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
• InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152-61-0

CALCULATED PROPERTIES

• Acid pKa: 3.4672694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5431607
• LogD (pH = 7.4): -4.6141987
• Log P: 0.94208765
• Molar Refractivity: 62.2127 cm^3
• Polarizability: 24.478523 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%