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

• ChemBase ID: 202174
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C21H22N2O7/c1-10-9-29-19-12(3)20-15(6-14(10)19)11(2)13(21(28)30-20)4-5-16(24)22-7-17(25)23-8-18(26)27/h6,9H,4-5,7-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: URRBVGVEGJABNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258084
• PubChem CID: 1763402

CALCULATED PROPERTIES

• Acid pKa: 3.7071042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.769349
• LogD (pH = 7.4): -2.2800024
• Log P: 1.0225999
• Molar Refractivity: 105.5856 cm^3
• Polarizability: 41.34045 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