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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 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

Cite this record

CBID:340085 http://www.chembase.cn/molecule-340085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.356938  H Acceptors
H Donor LogD (pH = 5.5) 2.6447115 
LogD (pH = 7.4) 2.6442618  Log P 2.6447172 
Molar Refractivity 94.2751 cm3 Polarizability 35.84297 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.42  LOG S -3.1 
Polar Surface Area 95.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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