(2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 800287
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)([C@H](CN)NC(=O)OCc1ccccc1)O
• Canonical SMILES: NC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O4/c12-6-9(10(14)15)13-11(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: FOXRXVSTFGNURG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-Amino-2-benzyloxycarbonylamino-propionic acid

Database IDs

• CAS Number: 35761-26-3

CALCULATED PROPERTIES

• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.1277213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8339537
• LogD (pH = 7.4): -1.8378004
• Log P: -1.8330592
• Molar Refractivity: 59.3785 cm^3
• Polarizability: 23.530632 Å^3

PROPERTIES

Product Information

• Purity: 97%