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

• ChemBase ID: 199423
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H22N2O7/c1-10-12(3)29-16-7-17-15(6-14(10)16)11(2)13(21(28)30-17)4-5-18(24)22-8-19(25)23-9-20(26)27/h6-7H,4-5,8-9H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: AORYSVFANIJJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255333
• PubChem CID: 1755367

CALCULATED PROPERTIES

• Acid pKa: 3.7071044
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.083209
• LogD (pH = 7.4): -2.5938632
• Log P: 0.70873994
• Molar Refractivity: 105.6941 cm^3
• Polarizability: 41.337902 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