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

• ChemBase ID: 198444
• Molecular Formular: C22H24N2O7
• Molecular Mass: 428.43516
• Monoisotopic Mass: 428.15835112
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H24N2O7/c1-10-13(4)30-20-12(3)21-16(7-15(10)20)11(2)14(22(29)31-21)5-6-17(25)23-8-18(26)24-9-19(27)28/h7H,5-6,8-9H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: RMECZOKKNLHPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254354
• PubChem CID: 1802396

CALCULATED PROPERTIES

• Acid pKa: 3.7071044
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5697877
• LogD (pH = 7.4): -2.080441
• Log P: 1.2221613
• Molar Refractivity: 110.7353 cm^3
• Polarizability: 43.09643 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds