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

• ChemBase ID: 200288
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO6/c1-9-8-25-15-7-16-14(6-13(9)15)10(2)12(19(24)26-16)4-5-17(21)20-11(3)18(22)23/h6-8,11H,4-5H2,1-3H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: LTILAAFZTKPTEL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256198
• PubChem CID: 6851186

CALCULATED PROPERTIES

• Acid pKa: 3.3573549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.054904804
• LogD (pH = 7.4): -1.2300855
• Log P: 2.183226
• Molar Refractivity: 92.2348 cm^3
• Polarizability: 36.481335 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds