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

• ChemBase ID: 199566
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H21NO6/c1-9(2)18(19(23)24)21-17(22)6-14-11(4)13-5-12-10(3)8-26-15(12)7-16(13)27-20(14)25/h5,7-9,18H,6H2,1-4H3,(H,21,22)(H,23,24)/t18-/m0/s1
• InChIKey: XGBGZWIFZKNMDM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255476
• PubChem CID: 1803951

CALCULATED PROPERTIES

• Acid pKa: 3.4801204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6153699
• LogD (pH = 7.4): -0.75507617
• Log P: 2.6261525
• Molar Refractivity: 96.6294 cm^3
• Polarizability: 38.31604 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