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

• ChemBase ID: 203265
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C25H30N2O7/c1-12(2)8-19(24(30)31)27-23(29)11-26-22(28)7-6-16-14(4)18-9-17-13(3)15(5)33-20(17)10-21(18)34-25(16)32/h9-10,12,19H,6-8,11H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: CGJKRMGTEDSMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid
• IUPAC Traditional name: 4-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164259175
• PubChem CID: 3791799

CALCULATED PROPERTIES

• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.9822953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.005124
• LogD (pH = 7.4): -0.6375265
• Log P: 2.5316143
• Molar Refractivity: 123.8616 cm^3
• Polarizability: 48.66946 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds