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

• ChemBase ID: 204933
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H28N2O7/c1-12-14(6-7-18(27)25-9-19(28)26-10-20(29)30)23(31)33-22-13(2)21-16(8-15(12)22)17(11-32-21)24(3,4)5/h8,11H,6-7,9-10H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: KHMSNRUVQFQREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260843
• PubChem CID: 1771404

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.26228592
• LogD (pH = 7.4): -1.2483677
• Log P: 2.0542347
• Molar Refractivity: 119.2103 cm^3
• Polarizability: 46.836315 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds