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

• ChemBase ID: 209962
• Molecular Formular: C20H19NO8
• Molecular Mass: 401.36676
• Monoisotopic Mass: 401.11106657
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H19NO8/c1-10-9-28-15-6-16-14(5-13(10)15)11(2)12(20(27)29-16)3-4-17(22)21(7-18(23)24)8-19(25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: FZTWZLSYBQQRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265872
• PubChem CID: 1788853

CALCULATED PROPERTIES

• Acid pKa: 2.9370718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0948877
• LogD (pH = 7.4): -5.534523
• Log P: 1.3161212
• Molar Refractivity: 98.7222 cm^3
• Polarizability: 38.9185 Å^3
• Polar Surface Area: 134.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds