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

• ChemBase ID: 201881
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H25NO6/c1-9(2)18(21(25)26)23-17(24)8-16-11(4)15-7-14-10(3)13(6)28-19(14)12(5)20(15)29-22(16)27/h7,9,18H,8H2,1-6H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: XZRQZLKAVGFLQP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257791
• PubChem CID: 1762447

CALCULATED PROPERTIES

• Acid pKa: 3.4974754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3450286
• LogD (pH = 7.4): -0.037003938
• Log P: 3.3391354
• Molar Refractivity: 106.8203 cm^3
• Polarizability: 41.83752 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