methyl (3S)-3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 176599
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1cccc(c1)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4/c1-22-17(20)12-16(15-10-6-3-7-11-15)19-18(21)23-13-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,21)/t16-/m0/s1
• InChIKey: CWWDOSGINLYWIK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (3S)-3-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• Synonyms: N-Benzyl (S)-β-(Carboxyamino)-hydrocinnamic Acid Methyl Ester; (S)-β-[[(Phenylmethoxy)carbonyl]amino]-benzenepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 32975-59-0
• PubChem SID: 164232509
• PubChem CID: 71751629

CALCULATED PROPERTIES

• Acid pKa: 13.973515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1822822
• LogD (pH = 7.4): 3.1822822
• Log P: 3.1822822
• Molar Refractivity: 85.4347 cm^3
• Polarizability: 33.631607 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid