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

• ChemBase ID: 197980
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O6/c1-15-10-21-24(16(2)12-23(30)33-21)22(11-15)34-25(31)20(29-26(32)35-27(3,4)5)13-17-14-28-19-9-7-6-8-18(17)19/h6-12,14,20,28H,13H2,1-5H3,(H,29,32)/t20-/m0/s1
• InChIKey: YXULIZPQKVHCJT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253890
• PubChem CID: 1752129

CALCULATED PROPERTIES

• Acid pKa: 13.170187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.095257
• LogD (pH = 7.4): 5.095256
• Log P: 5.095257
• Molar Refractivity: 130.4363 cm^3
• Polarizability: 51.475494 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