2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 183237
• Molecular Formular: C35H28N2O7
• Molecular Mass: 588.60602
• Monoisotopic Mass: 588.18965125
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1c[nH]c3c1cccc3)cc2)Oc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C35H28N2O7/c1-22-33(43-25-12-6-3-7-13-25)32(38)28-17-16-26(19-31(28)42-22)44-34(39)30(18-24-20-36-29-15-9-8-14-27(24)29)37-35(40)41-21-23-10-4-2-5-11-23/h2-17,19-20,30,36H,18,21H2,1H3,(H,37,40)
• InChIKey: PFXQHNHTUMVXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164239147
• PubChem CID: 3696438

CALCULATED PROPERTIES

• Acid pKa: 12.911331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.598176
• LogD (pH = 7.4): 6.598175
• Log P: 6.598176
• Molar Refractivity: 163.706 cm^3
• Polarizability: 63.950615 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds