3-[(3R,4S)-3-(2-methyl-1,3-thiazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 457391
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)O)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1csc(n1)C)CCC(=O)O)C
• InChI: InChI=1S/C15H23N3O3S/c1-9(2)11-6-18(5-4-14(19)20)7-12(11)17-15(21)13-8-22-10(3)16-13/h8-9,11-12H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t11-,12+/m1/s1
• InChIKey: RVKQGDHURYDUEW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(2-methyl-1,3-thiazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-isopropyl-4-(2-methyl-1,3-thiazole-4-amido)pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3S*,4R*)-3-isopropyl-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1852965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6231383
• LogD (pH = 7.4): -1.6314403
• Log P: -1.6222274
• Molar Refractivity: 84.2459 cm^3
• Polarizability: 32.51692 Å^3
• Polar Surface Area: 82.53 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: 0.89
• LOG S: -2.33
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6