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

• ChemBase ID: 201948
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)O)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C21H23NO6/c1-10-13(4)27-19-12(3)20-16(8-15(10)19)11(2)14(21(26)28-20)6-7-17(23)22(5)9-18(24)25/h8H,6-7,9H2,1-5H3,(H,24,25)
• InChIKey: XCCSNJUXMUCEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257858
• PubChem CID: 1762610

CALCULATED PROPERTIES

• Acid pKa: 3.4186513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48136854
• LogD (pH = 7.4): -0.8470112
• Log P: 2.5511205
• Molar Refractivity: 102.8285 cm^3
• Polarizability: 40.00148 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds