3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 195733
• Molecular Formular: C36H30N2O6
• Molecular Mass: 586.6332
• Monoisotopic Mass: 586.21038669
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C36H30N2O6/c1-23-28-17-16-27(20-33(28)44-34(39)30(23)18-24-10-4-2-5-11-24)43-35(40)32(19-26-21-37-31-15-9-8-14-29(26)31)38-36(41)42-22-25-12-6-3-7-13-25/h2-17,20-21,32,37H,18-19,22H2,1H3,(H,38,41)/t32-/m0/s1
• InChIKey: IVJQNKULLSQBNG-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251643
• PubChem CID: 1799252

CALCULATED PROPERTIES

• Acid pKa: 13.011495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.226272
• LogD (pH = 7.4): 7.226271
• Log P: 7.226272
• Molar Refractivity: 165.2552 cm^3
• Polarizability: 65.21753 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