4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 197769
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-3-4-15-24-19-28(33)38-29-21(2)27(17-16-25(24)29)37-30(34)26(18-22-11-7-5-8-12-22)32-31(35)36-20-23-13-9-6-10-14-23/h5-14,16-17,19,26H,3-4,15,18,20H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: MOJOKSVZLKHSCA-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164253679
• PubChem CID: 16399032

CALCULATED PROPERTIES

• Acid pKa: 12.999216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.0007143
• LogD (pH = 7.4): 7.0007133
• Log P: 7.0007143
• Molar Refractivity: 143.9598 cm^3
• Polarizability: 55.865356 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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