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

• ChemBase ID: 206485
• 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)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
• InChI: InChI=1S/C22H25NO6/c1-10-13-7-15-16(22(4,5)6)9-28-18(15)11(2)19(13)29-21(27)14(10)8-17(24)23-12(3)20(25)26/h7,9,12H,8H2,1-6H3,(H,23,24)(H,25,26)/t12-/m0/s1
• InChIKey: MSAREGPJKYRNTH-LBPRGKRZSA-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)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164262395
• PubChem CID: 6851282

CALCULATED PROPERTIES

• Acid pKa: 3.3411393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.139966
• LogD (pH = 7.4): -0.13334341
• Log P: 3.2837136
• Molar Refractivity: 106.2997 cm^3
• Polarizability: 41.912804 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