(2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase ID: 200498
• 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)[C@H](CC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C22H29NO6/c1-5-7-8-15-11-19(25)29-21-14(4)17(10-9-16(15)21)28-12-18(24)23-20(22(26)27)13(3)6-2/h9-11,13,20H,5-8,12H2,1-4H3,(H,23,24)(H,26,27)/t13-,20-/m0/s1
• InChIKey: AVZBBCQYLVZZEX-RBZFPXEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164256408
• PubChem CID: 1758044

CALCULATED PROPERTIES

• Acid pKa: 3.5387373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0913353
• LogD (pH = 7.4): 0.6822868
• Log P: 4.0457387
• Molar Refractivity: 108.1166 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

• Classification: Derivatives & analogs of Natural Compounds