6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 181041
• Molecular Formular: C32H24N2O6
• Molecular Mass: 532.54276
• Monoisotopic Mass: 532.1634365
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C32H24N2O6/c35-30-26-12-5-4-11-24(26)25-15-14-22(17-29(25)40-30)39-31(36)28(16-21-18-33-27-13-7-6-10-23(21)27)34-32(37)38-19-20-8-2-1-3-9-20/h1-15,17-18,28,33H,16,19H2,(H,34,37)/t28-/m1/s1
• InChIKey: LAAFWHSSCNSQAW-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164236951
• PubChem CID: 1747855

CALCULATED PROPERTIES

• Log P: 6.094922
• Molar Refractivity: 147.3106 cm^3
• Polarizability: 59.35551 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 13.004309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.094922
• LogD (pH = 7.4): 6.094921

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds