4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 197068
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30N2O6/c1-6-17-14-24(31)35-25-16(2)23(12-11-20(17)25)34-26(32)22(30-27(33)36-28(3,4)5)13-18-15-29-21-10-8-7-9-19(18)21/h7-12,14-15,22,29H,6,13H2,1-5H3,(H,30,33)/t22-/m0/s1
• InChIKey: CJSRBOQODNRDRF-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164252978
• PubChem CID: 1750291

CALCULATED PROPERTIES

• Acid pKa: 13.112832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5398254
• LogD (pH = 7.4): 5.5398245
• Log P: 5.5398254
• Molar Refractivity: 135.0373 cm^3
• Polarizability: 53.316013 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