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

• ChemBase ID: 196260
• Molecular Formular: C29H23ClN2O6
• Molecular Mass: 530.95572
• Monoisotopic Mass: 530.12446415
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C29H23ClN2O6/c1-17-11-27(33)37-25-14-26(22(30)13-21(17)25)38-28(34)24(12-19-15-31-23-10-6-5-9-20(19)23)32-29(35)36-16-18-7-3-2-4-8-18/h2-11,13-15,24,31H,12,16H2,1H3,(H,32,35)/t24-/m0/s1
• InChIKey: PYGBJJBABVEQGP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164252170
• PubChem CID: 1800439

CALCULATED PROPERTIES

• Acid pKa: 12.503201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8563933
• LogD (pH = 7.4): 5.8563905
• Log P: 5.8563933
• Molar Refractivity: 141.0069 cm^3
• Polarizability: 55.665367 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