(2S)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-methylbutanoic acid

• ChemBase ID: 197946
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-8-16(22)26-14-7-11(4)6-13(17(12)14)25-9-15(21)20-18(10(2)3)19(23)24/h6-8,10,18H,5,9H2,1-4H3,(H,20,21)(H,23,24)/t18-/m0/s1
• InChIKey: WRIVCBXNXIDVNO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164253856
• PubChem CID: 1801987

CALCULATED PROPERTIES

• Acid pKa: 3.2452033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47730857
• LogD (pH = 7.4): -0.72511154
• Log P: 2.7120326
• Molar Refractivity: 94.3136 cm^3
• Polarizability: 36.49698 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