2-({4-[(dipropylamino)methyl]phenyl}formamido)butanedioic acid

• ChemBase ID: 679990
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C(=O)(NC(CC(=O)O)C(=O)O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NC(C(=O)O)CC(=O)O)CCC
• InChI: InChI=1S/C18H26N2O5/c1-3-9-20(10-4-2)12-13-5-7-14(8-6-13)17(23)19-15(18(24)25)11-16(21)22/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)
• InChIKey: SPMXLFWGNDMXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(dipropylamino)methyl]phenyl}formamido)butanedioic acid
• IUPAC Traditional name: 2-({4-[(dipropylamino)methyl]phenyl}formamido)butanedioic acid
• Synonyms: 2-({4-[(dipropylamino)methyl]benzoyl}amino)succinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0259898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3587767
• LogD (pH = 7.4): -3.135132
• Log P: -0.6727827
• Molar Refractivity: 93.7349 cm^3
• Polarizability: 36.012268 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.1
• LOG S: -3.15
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 11