2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 184256
• Molecular Formular: C33H27NO7
• Molecular Mass: 549.56998
• Monoisotopic Mass: 549.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO7/c1-22-31(40-25-15-9-4-10-16-25)30(35)27-18-17-26(20-29(27)39-22)41-32(36)28(19-23-11-5-2-6-12-23)34-33(37)38-21-24-13-7-3-8-14-24/h2-18,20,28H,19,21H2,1H3,(H,34,37)/t28-/m1/s1
• InChIKey: MFSAWJKFVBNOEO-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240166
• PubChem CID: 1779057

CALCULATED PROPERTIES

• Acid pKa: 12.820847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.499414
• LogD (pH = 7.4): 6.4994125
• Log P: 6.499414
• Molar Refractivity: 152.6195 cm^3
• Polarizability: 58.753323 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds