methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

C16H23N3O4S — CID 119818374

IUPACmethyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)[C@@H](N)C(C)(C)C)C1=O
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)11(17)12(20)18-10-5-7-19(13(10)21)14-9(6-8-24-14)15(22)23-4/h6,8,10-11H,5,7,17H2,1-4H3,(H,18,20)/t10?,11-/m1/s1
InChIKeyBVINXEBEKCYWDZ-RRKGBCIJSA-N
MW353.44 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 119818374) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID119818374
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Namemethyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)[C@@H](N)C(C)(C)C)C1=O
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)11(17)12(20)18-10-5-7-19(13(10)21)14-9(6-8-24-14)15(22)23-4/h6,8,10-11H,5,7,17H2,1-4H3,(H,18,20)/t10?,11-/m1/s1
InChIKeyBVINXEBEKCYWDZ-RRKGBCIJSA-N
XLogP1.13
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818367
methyl 2-[(3S)-3-[(2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124883948
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
CID 119802744
methyl 2-[3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818378
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 120937014
methyl 2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355407
methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 95786733
methyl 2-[3-[(4-methylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355478
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)butanamide
CID 119785943
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-1-phenylpiperidin-3-yl)butanamide;hydrochloride
CID 119787601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 119818374) is methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CCC(NC(=O)[C@@H](N)C(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is BVINXEBEKCYWDZ-RRKGBCIJSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-16(2,3)11(17)12(20)18-10-5-7-19(13(10)21)14-9(6-8-24-14)15(22)23-4/h6,8,10-11H,5,7,17H2,1-4H3,(H,18,20)/t10?,11-/m1/s1.
What are the key properties of methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 119818374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).