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

• ChemBase ID: 202763
• Molecular Formular: C23H25N3O8
• Molecular Mass: 471.4599
• Monoisotopic Mass: 471.16416478
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H25N3O8/c1-11-13(3)33-17-7-18-16(6-15(11)17)12(2)14(23(32)34-18)4-5-19(27)24-8-20(28)25-9-21(29)26-10-22(30)31/h6-7H,4-5,8-10H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
• InChIKey: CMGBUQIVQLOQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258673
• PubChem CID: 3837566

CALCULATED PROPERTIES

• Acid pKa: 3.63734
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2558756
• LogD (pH = 7.4): -3.7261984
• Log P: -0.39654332
• Molar Refractivity: 118.4976 cm^3
• Polarizability: 46.277378 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds