(2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 199369
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C18H17NO6/c1-8-7-24-14-6-15-12(4-11(8)14)9(2)13(18(23)25-15)5-16(20)19-10(3)17(21)22/h4,6-7,10H,5H2,1-3H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: JUEDETPJRIGCBD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164255279
• PubChem CID: 5417148

CALCULATED PROPERTIES

• Acid pKa: 3.3267903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4187465
• LogD (pH = 7.4): -1.6816303
• Log P: 1.7386574
• Molar Refractivity: 87.6338 cm^3
• Polarizability: 34.647587 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds