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

• ChemBase ID: 205818
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-7-8-19(23(28)29)26-20(27)10-9-15-13(2)16-11-17-18(25(4,5)6)12-31-21(17)14(3)22(16)32-24(15)30/h11-12,19H,7-10H2,1-6H3,(H,26,27)(H,28,29)
• InChIKey: UMTRLAMTQAJXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261728
• PubChem CID: 3735214

CALCULATED PROPERTIES

• Acid pKa: 3.5352263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7375548
• LogD (pH = 7.4): 1.3307992
• Log P: 4.6953735
• Molar Refractivity: 120.0257 cm^3
• Polarizability: 47.42627 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds