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

• ChemBase ID: 196540
• Molecular Formular: C32H30N2O7
• Molecular Mass: 554.5898
• Monoisotopic Mass: 554.20530131
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H30N2O7/c1-32(2,3)41-31(37)34-27(15-20-18-33-26-8-6-5-7-23(20)26)30(36)39-22-13-14-24-25(17-29(35)40-28(24)16-22)19-9-11-21(38-4)12-10-19/h5-14,16-18,27,33H,15H2,1-4H3,(H,34,37)/t27-/m0/s1
• InChIKey: CFRTWRCTBJQGAM-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252450
• PubChem CID: 1801124

CALCULATED PROPERTIES

• Acid pKa: 12.969763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.557968
• LogD (pH = 7.4): 5.557967
• Log P: 5.557968
• Molar Refractivity: 161.129 cm^3
• Polarizability: 59.968422 Å^3
• Polar Surface Area: 115.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds