(2S)-4-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 195961
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-4-5-13-9-19(23)27-17-10-14(6-7-15(13)17)26-11-18(22)21-16(20(24)25)8-12(2)3/h6-7,9-10,12,16H,4-5,8,11H2,1-3H3,(H,21,22)(H,24,25)/t16-/m0/s1
• InChIKey: VRYXPHQYBKGICT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164251871
• PubChem CID: 1799755

CALCULATED PROPERTIES

• Acid pKa: 3.4210405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94235426
• LogD (pH = 7.4): -0.38770673
• Log P: 3.0097947
• Molar Refractivity: 98.5514 cm^3
• Polarizability: 38.401062 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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