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

• ChemBase ID: 196812
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-8-16(22)26-18-11(4)14(7-6-13(12)18)25-9-15(21)20-17(10(2)3)19(23)24/h6-8,10,17H,5,9H2,1-4H3,(H,20,21)(H,23,24)/t17-/m0/s1
• InChIKey: VDOKWIVLGJZAIF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252722
• PubChem CID: 1749681

CALCULATED PROPERTIES

• Acid pKa: 3.461828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68369156
• LogD (pH = 7.4): -0.6744065
• Log P: 2.7120326
• Molar Refractivity: 94.3136 cm^3
• Polarizability: 36.496914 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds