(2S)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 199047
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H19NO6/c1-8-7-25-16-10(3)17-13(5-12(8)16)9(2)14(19(24)26-17)6-15(21)20-11(4)18(22)23/h5,7,11H,6H2,1-4H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: RDKQYLVLSAGKJJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164254957
• PubChem CID: 6851173

CALCULATED PROPERTIES

• Acid pKa: 3.3422449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1093837
• LogD (pH = 7.4): -1.1647261
• Log P: 2.2520788
• Molar Refractivity: 92.675 cm^3
• Polarizability: 36.40791 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