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

• ChemBase ID: 197399
• Molecular Formular: C31H27ClN2O6
• Molecular Mass: 559.00888
• Monoisotopic Mass: 558.15576427
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H27ClN2O6/c1-31(2,3)40-30(37)34-25(13-19-17-33-24-12-8-7-11-20(19)24)29(36)39-27-16-26-22(14-23(27)32)21(15-28(35)38-26)18-9-5-4-6-10-18/h4-12,14-17,25,33H,13H2,1-3H3,(H,34,37)/t25-/m0/s1
• InChIKey: YGEFVXRUHBEFDE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253309
• PubChem CID: 1751031

CALCULATED PROPERTIES

• Acid pKa: 12.41422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.319684
• LogD (pH = 7.4): 6.31968
• Log P: 6.319684
• Molar Refractivity: 159.4706 cm^3
• Polarizability: 59.3398 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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