(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate

• ChemBase ID: 304313
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c1cccc(c1)C(=O)N[C@H](C(=O)N[C@H](COC(=O)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1
• InChIKey: VZPAURMDJZOGHU-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate
• IUPAC Traditional name: (2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate
• Synonyms: Aurantiamide acetate; Asperglaucide

Database IDs

• CAS Number: 56121-42-7

CALCULATED PROPERTIES

• Acid pKa: 13.820533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9912944
• LogD (pH = 7.4): 3.9912941
• Log P: 3.9912944
• Molar Refractivity: 126.4311 cm^3
• Polarizability: 49.053455 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5