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

• ChemBase ID: 198123
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)17(18(22)23)20-15(21)8-25-13-6-10(3)7-14-16(13)11(4)12(5)19(24)26-14/h6-7,9,17H,8H2,1-5H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: SEOXJXUGXABWOC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254033
• PubChem CID: 1752477

CALCULATED PROPERTIES

• Acid pKa: 3.2442732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4274123
• LogD (pH = 7.4): -0.77430767
• Log P: 2.6630144
• Molar Refractivity: 94.0697 cm^3
• Polarizability: 36.49686 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds