(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-methylbutanoic acid

• ChemBase ID: 207353
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H29NO6/c1-11(2)19(22(27)28)25-18(26)9-15-12(3)14-8-16-17(24(5,6)7)10-30-20(16)13(4)21(14)31-23(15)29/h8,10-11,19H,9H2,1-7H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: TYUNJMKJUOKPLE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263263
• PubChem CID: 1779480

CALCULATED PROPERTIES

• Acid pKa: 3.4932885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1730788
• LogD (pH = 7.4): 0.7938289
• Log P: 4.171209
• Molar Refractivity: 115.2953 cm^3
• Polarizability: 45.58775 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds