(3S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 449970
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(sc1)N)C1CC1)C(=O)O
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O3S/c15-14-16-9(7-21-14)3-4-12(18)17-5-10(8-1-2-8)11(6-17)13(19)20/h7-8,10-11H,1-6H2,(H2,15,16)(H,19,20)/t10-,11+/m0/s1
• InChIKey: PIMHLDIHNBNMKM-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8000412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7257465
• LogD (pH = 7.4): -2.3048365
• Log P: -0.5167976
• Molar Refractivity: 77.9864 cm^3
• Polarizability: 29.875076 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.94
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 5