methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 340085
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)O
• InChI: InChI=1S/C17H24N2O5S/c1-9-6-11(13(25-9)18-16(23)17(2,3)4)14(21)19-8-10(20)7-12(19)15(22)24-5/h6,10,12,20H,7-8H2,1-5H3,(H,18,23)/t10-,12+/m1/s1
• InChIKey: FTUFZZDZQUOJEE-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-({2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thienyl}carbonyl)-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.356938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6447115
• LogD (pH = 7.4): 2.6442618
• Log P: 2.6447172
• Molar Refractivity: 94.2751 cm^3
• Polarizability: 35.84297 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.1
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5