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

• ChemBase ID: 200106
• Molecular Formular: C20H19NO8
• Molecular Mass: 401.36676
• Monoisotopic Mass: 401.11106657
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CC(=O)O
• InChI: InChI=1S/C20H19NO8/c1-9-11(3)28-15-6-16-13(4-12(9)15)10(2)14(20(27)29-16)5-17(22)21(7-18(23)24)8-19(25)26/h4,6H,5,7-8H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: DVRJUPUVPYYCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256016
• PubChem CID: 1805040

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.9203615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.374169
• LogD (pH = 7.4): -5.7875104
• Log P: 1.0711138
• Molar Refractivity: 99.2709 cm^3
• Polarizability: 38.844223 Å^3
• Polar Surface Area: 134.35 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds