(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 199187
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-15-11-20(25)29-21-14(4)18(9-8-16(15)21)28-12-19(24)23-17(22(26)27)10-13(2)3/h8-9,11,13,17H,5-7,10,12H2,1-4H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: JYOHAGCELNGXAC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164255097
• PubChem CID: 1754580

CALCULATED PROPERTIES

• Acid pKa: 3.542436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.016943
• LogD (pH = 7.4): 0.6055115
• Log P: 3.967785
• Molar Refractivity: 108.1936 cm^3
• Polarizability: 41.995766 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds