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methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
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ChemBase ID:
340085
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Molecular Formular:
C17H24N2O5S
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Molecular Mass:
368.44786
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Monoisotopic Mass:
368.14059288
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SMILES and InChIs
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
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Cite this record
CBID:340085 http://www.chembase.cn/molecule-340085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl (2S,4R)-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
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Synonyms
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methyl (2S*,4R*)-1-({2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thienyl}carbonyl)-4-hydroxypyrrolidine-2-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.356938
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.6447115
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LogD (pH = 7.4)
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2.6442618
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Log P
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2.6447172
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Molar Refractivity
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94.2751 cm3
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Polarizability
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35.84297 Å3
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Polar Surface Area
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95.94 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.42
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LOG S
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-3.1
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Polar Surface Area
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95.94 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent