methyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 293587
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: [C@@H](C)(NC(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C12H15NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m0/s1
• InChIKey: OMDVFTVXPVXANK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• Synonyms: Z-L-Alanine methyl ester

Database IDs

• CAS Number: 28819-05-8
• MDL Number: MFCD00270464
• PubChem SID: 180679118
• PubChem CID: 6993447

CALCULATED PROPERTIES

• Acid pKa: 13.318538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7297935
• LogD (pH = 7.4): 1.7297932
• Log P: 1.7297935
• Molar Refractivity: 60.9464 cm^3
• Polarizability: 24.074791 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%