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

• ChemBase ID: 197189
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1c[nH]c3c1cccc3)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C28H30N2O6/c1-6-17-14-24(31)34-22-11-16(2)12-23(25(17)22)35-26(32)21(30-27(33)36-28(3,4)5)13-18-15-29-20-10-8-7-9-19(18)20/h7-12,14-15,21,29H,6,13H2,1-5H3,(H,30,33)/t21-/m0/s1
• InChIKey: ZNDQXRLSYPBFHW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253099
• PubChem CID: 1750593

CALCULATED PROPERTIES

• Acid pKa: 13.207337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5398254
• LogD (pH = 7.4): 5.539825
• Log P: 5.5398254
• Molar Refractivity: 135.0373 cm^3
• Polarizability: 53.31608 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