2-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 538210
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2nccs2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1nccs1
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-15-19-8-11-26-15)16(17(23)24)13-4-6-14(7-5-13)20-18(25)22-9-2-3-10-22/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: VJVZLTMVUMPHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: [methyl(1,3-thiazol-2-ylmethyl)amino][4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• Synonyms: [methyl(1,3-thiazol-2-ylmethyl)amino]{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8064773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18827729
• LogD (pH = 7.4): -1.4100592
• Log P: -0.0055308337
• Molar Refractivity: 100.4527 cm^3
• Polarizability: 37.95832 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -6.3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6