(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-(phenylformamido)propanamide

• ChemBase ID: 304582
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c1cccc(c1)C(=O)N[C@H](C(=O)N[C@H](CO)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
• InChIKey: KSVKECXWDNCRTM-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-(phenylformamido)propanamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-(phenylformamido)propanamide
• Synonyms: Aurantiamide

Database IDs

• CAS Number: 58115-31-4

CALCULATED PROPERTIES

• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.899506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5501688
• LogD (pH = 7.4): 3.5501688
• Log P: 3.550169
• Molar Refractivity: 117.2796 cm^3
• Polarizability: 45.229683 Å^3

PROPERTIES

Physical Property

• Apperance: Powder