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

• ChemBase ID: 200738
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C20H21NO6/c1-9-12(4)26-18-11(3)19-15(7-14(9)18)10(2)13(20(25)27-19)5-6-16(22)21-8-17(23)24/h7H,5-6,8H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: DIIDIDGCLPVLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256648
• PubChem CID: 1805410

CALCULATED PROPERTIES

• Acid pKa: 3.3267148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16995138
• LogD (pH = 7.4): -1.0928639
• Log P: 2.3274446
• Molar Refractivity: 97.9318 cm^3
• Polarizability: 38.166264 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds