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

• ChemBase ID: 197829
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H28N2O6/c1-5-16-13-24(30)34-23-14-18(10-11-20(16)23)33-25(31)22(29-26(32)35-27(2,3)4)12-17-15-28-21-9-7-6-8-19(17)21/h6-11,13-15,22,28H,5,12H2,1-4H3,(H,29,32)/t22-/m0/s1
• InChIKey: QNAJKLZWNOCPJH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253739
• PubChem CID: 16399043

CALCULATED PROPERTIES

• Acid pKa: 13.045912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.026404
• LogD (pH = 7.4): 5.026403
• Log P: 5.026404
• Molar Refractivity: 129.9961 cm^3
• Polarizability: 51.549816 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