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

• ChemBase ID: 182272
• Molecular Formular: C32H30N2O8
• Molecular Mass: 570.5892
• Monoisotopic Mass: 570.20021593
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H30N2O8/c1-32(2,3)42-31(37)34-26(15-19-17-33-25-8-6-5-7-23(19)25)30(36)41-22-13-14-24-27(16-22)39-18-28(29(24)35)40-21-11-9-20(38-4)10-12-21/h5-14,16-18,26,33H,15H2,1-4H3,(H,34,37)
• InChIKey: IEGAAYHIZNTABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238182
• PubChem CID: 3746931

CALCULATED PROPERTIES

• Acid pKa: 12.891526
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.567919
• LogD (pH = 7.4): 5.5679173
• Log P: 5.567919
• Molar Refractivity: 153.5431 cm^3
• Polarizability: 60.568134 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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