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

• ChemBase ID: 216415
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H25NO6/c1-9(2)19(21(25)26)23-16(24)8-14-12(5)18-15(29-22(14)27)7-10(3)17-11(4)13(6)28-20(17)18/h7,9,19H,8H2,1-6H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: RNVZUVNBAQPUSW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272325
• PubChem CID: 8016091

CALCULATED PROPERTIES

• Acid pKa: 4.1154733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9401497
• LogD (pH = 7.4): 0.24998622
• Log P: 3.3391354
• Molar Refractivity: 106.8203 cm^3
• Polarizability: 41.83807 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