2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 184877
• Molecular Formular: C32H25NO6
• Molecular Mass: 519.544
• Monoisotopic Mass: 519.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H25NO6/c34-30-20-27(24-14-8-3-9-15-24)26-17-16-25(19-29(26)39-30)38-31(35)28(18-22-10-4-1-5-11-22)33-32(36)37-21-23-12-6-2-7-13-23/h1-17,19-20,28H,18,21H2,(H,33,36)/t28-/m0/s1
• InChIKey: NFGRUPYJTATHIR-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240787
• PubChem CID: 1599737

CALCULATED PROPERTIES

• Acid pKa: 12.862783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2873907
• LogD (pH = 7.4): 6.2873893
• Log P: 6.2873907
• Molar Refractivity: 154.3863 cm^3
• Polarizability: 56.317383 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds