6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 197702
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c4c1cccc4)cc3)CCCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N2O6/c1-29(2,3)37-28(34)31-24(14-17-16-30-23-11-7-6-8-19(17)23)27(33)35-18-12-13-21-20-9-4-5-10-22(20)26(32)36-25(21)15-18/h6-8,11-13,15-16,24,30H,4-5,9-10,14H2,1-3H3,(H,31,34)/t24-/m0/s1
• InChIKey: QXPQXDAUTUINCU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164253612
• PubChem CID: 1751716

CALCULATED PROPERTIES

• Acid pKa: 12.991678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.402797
• LogD (pH = 7.4): 5.4027963
• Log P: 5.402797
• Molar Refractivity: 137.152 cm^3
• Polarizability: 54.50386 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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