4-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 207351
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C22H25NO6/c1-12-13-8-15-16(22(2,3)4)11-28-17(15)10-18(13)29-21(27)14(12)9-19(24)23-7-5-6-20(25)26/h8,10-11H,5-7,9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: QVHIHKXQHZRFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164263261
• PubChem CID: 1779473

CALCULATED PROPERTIES

• Acid pKa: 3.8150408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.03953
• LogD (pH = 7.4): -0.5282097
• Log P: 2.727202
• Molar Refractivity: 106.219 cm^3
• Polarizability: 41.98691 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds