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

• ChemBase ID: 201380
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CCC(=O)N(CC(=O)O)C)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C20H21NO6/c1-10-9-26-18-12(3)19-15(7-14(10)18)11(2)13(20(25)27-19)5-6-16(22)21(4)8-17(23)24/h7,9H,5-6,8H2,1-4H3,(H,23,24)
• InChIKey: YVWOPXHSROFORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257290
• PubChem CID: 1759730

CALCULATED PROPERTIES

• Acid pKa: 3.418273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2814458
• LogD (pH = 7.4): -1.046671
• Log P: 2.3515592
• Molar Refractivity: 97.6788 cm^3
• Polarizability: 38.242477 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