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

• ChemBase ID: 196682
• Molecular Formular: C30H26N2O6
• Molecular Mass: 510.53724
• Monoisotopic Mass: 510.17908656
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C30H26N2O6/c1-18-19(2)28(33)38-27-15-22(12-13-23(18)27)37-29(34)26(14-21-16-31-25-11-7-6-10-24(21)25)32-30(35)36-17-20-8-4-3-5-9-20/h3-13,15-16,26,31H,14,17H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: WMVZWELBYLJMLK-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252592
• PubChem CID: 1749393

CALCULATED PROPERTIES

• Acid pKa: 13.011961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.647899
• LogD (pH = 7.4): 5.647898
• Log P: 5.647899
• Molar Refractivity: 140.5592 cm^3
• Polarizability: 55.614277 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