(2S)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 216533
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)C)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H19NO6/c1-8-5-13-16(17-15(8)9(2)7-25-17)10(3)12(19(24)26-13)6-14(21)20-11(4)18(22)23/h5,7,11H,6H2,1-4H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: YNGLNAKQBJSSGA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272443
• PubChem CID: 8016170

CALCULATED PROPERTIES

• Acid pKa: 3.9657116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7096501
• LogD (pH = 7.4): -0.9263265
• Log P: 2.2520788
• Molar Refractivity: 92.675 cm^3
• Polarizability: 36.40847 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