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

• ChemBase ID: 197293
• Molecular Formular: C30H34N2O6
• Molecular Mass: 518.60076
• Monoisotopic Mass: 518.24168682
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1c[nH]c3c1cccc3)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C30H34N2O6/c1-6-7-10-19-16-26(33)36-24-13-18(2)14-25(27(19)24)37-28(34)23(32-29(35)38-30(3,4)5)15-20-17-31-22-12-9-8-11-21(20)22/h8-9,11-14,16-17,23,31H,6-7,10,15H2,1-5H3,(H,32,35)/t23-/m0/s1
• InChIKey: OQBDWRMPIVNQFH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253203
• PubChem CID: 1750819

CALCULATED PROPERTIES

• Acid pKa: 13.187834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.4289627
• LogD (pH = 7.4): 6.428962
• Log P: 6.4289627
• Molar Refractivity: 144.2393 cm^3
• Polarizability: 56.998615 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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