4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197022
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C27H31NO6/c1-5-6-12-20-15-23(29)33-21-13-18(4)14-22(24(20)21)34-26(30)25(17(2)3)28-27(31)32-16-19-10-8-7-9-11-19/h7-11,13-15,17,25H,5-6,12,16H2,1-4H3,(H,28,31)/t25-/m0/s1
• InChIKey: PPBZAHOYTAAOBX-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164252932
• PubChem CID: 1750162

CALCULATED PROPERTIES

• Acid pKa: 13.072583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.231883
• LogD (pH = 7.4): 6.231882
• Log P: 6.231883
• Molar Refractivity: 128.3364 cm^3
• Polarizability: 49.961987 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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