5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 181115
• Molecular Formular: C31H28N2O7
• Molecular Mass: 540.56322
• Monoisotopic Mass: 540.18965125
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H28N2O7/c1-31(2,3)40-30(37)33-23(13-19-17-32-22-12-8-7-11-21(19)22)29(36)38-20-14-24(34)28-25(35)16-26(39-27(28)15-20)18-9-5-4-6-10-18/h4-12,14-17,23,32,34H,13H2,1-3H3,(H,33,37)
• InChIKey: KVIKQFPYTMDMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164237025
• PubChem CID: 5933196

CALCULATED PROPERTIES

• Acid pKa: 8.1189785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.8118663
• LogD (pH = 7.4): 5.737674
• Log P: 5.812901
• Molar Refractivity: 148.5166 cm^3
• Polarizability: 58.04354 Å^3
• Polar Surface Area: 126.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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