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

• ChemBase ID: 195694
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1c[nH]c3c1cccc3)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C29H32N2O6/c1-6-9-18-15-25(32)35-23-12-17(2)13-24(26(18)23)36-27(33)22(31-28(34)37-29(3,4)5)14-19-16-30-21-11-8-7-10-20(19)21/h7-8,10-13,15-16,22,30H,6,9,14H2,1-5H3,(H,31,34)/t22-/m0/s1
• InChIKey: KKFFJVHGTCAGRU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251604
• PubChem CID: 1799167

CALCULATED PROPERTIES

• Acid pKa: 13.243142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.984394
• LogD (pH = 7.4): 5.9843936
• Log P: 5.984394
• Molar Refractivity: 139.6383 cm^3
• Polarizability: 55.15717 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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