3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 704920
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)N
• InChI: InChI=1S/C16H26N4O3S/c1-4-11-14(24-16(17)19-11)15(23)18-12-8-20(6-5-13(21)22)7-10(12)9(2)3/h9-10,12H,4-8H2,1-3H3,(H2,17,19)(H,18,23)(H,21,22)/t10-,12+/m1/s1
• InChIKey: YVTDAICXSYETON-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-(2-amino-4-ethyl-1,3-thiazole-5-amido)-4-isopropylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-3-{[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.968089
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3121897
• LogD (pH = 7.4): -1.3164691
• Log P: -1.3052182
• Molar Refractivity: 93.3534 cm^3
• Polarizability: 35.501106 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.16
• LOG S: -2.77
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 7