2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid

• ChemBase ID: 205375
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C)CCCC3
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6/c1-4-7-17(21(25)26)23-20(24)13(3)28-18-11-10-15-14-8-5-6-9-16(14)22(27)29-19(15)12(18)2/h10-11,13,17H,4-9H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: ZIJZMHVMJCIGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid
• IUPAC Traditional name: 2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164261285
• PubChem CID: 3738593

CALCULATED PROPERTIES

• Acid pKa: 3.538568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7822196
• LogD (pH = 7.4): 0.37328023
• Log P: 3.736786
• Molar Refractivity: 106.0928 cm^3
• Polarizability: 41.277187 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds