3-{3-[(2-fluorophenyl)formamido]propanamido}hexanoic acid

• ChemBase ID: 583973
• Molecular Formular: C16H21FN2O4
• Molecular Mass: 324.3473432
• Monoisotopic Mass: 324.14853538
• SMILES: c1(C(=O)NCCC(=O)NC(CC(=O)O)CCC)c(F)cccc1
• Canonical SMILES: CCCC(CC(=O)O)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H21FN2O4/c1-2-5-11(10-15(21)22)19-14(20)8-9-18-16(23)12-6-3-4-7-13(12)17/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: UTRMFLNOTHLEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-fluorophenyl)formamido]propanamido}hexanoic acid
• IUPAC Traditional name: 3-{3-[(2-fluorophenyl)formamido]propanamido}hexanoic acid
• Synonyms: 3-({3-[(2-fluorobenzoyl)amino]propanoyl}amino)hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2280445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12847401
• LogD (pH = 7.4): -1.5935254
• Log P: 1.4206557
• Molar Refractivity: 82.0802 cm^3
• Polarizability: 31.241009 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.66
• LOG S: -2.98
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9