2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid

C13H16N2O4S — CID 125154369

IUPAC2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-14(7-11(17)18)13(19)8-6-10(16)15(2)12(8)9-4-3-5-20-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)/t8-,12+/m1/s1
InChIKeyZMAHMVAYRNKBMG-PELKAZGASA-N
MW296.35 g/mol
LogP0.81
Rot. Bonds4

About 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid

2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 125154369) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID125154369
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-14(7-11(17)18)13(19)8-6-10(16)15(2)12(8)9-4-3-5-20-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)/t8-,12+/m1/s1
InChIKeyZMAHMVAYRNKBMG-PELKAZGASA-N
XLogP0.81
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[methyl-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119172352
(2S,3S)-N-(cyclopropylmethyl)-N,1-dimethyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 95748637
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102
(4R,5S)-1-methyl-4-(morpholine-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 97457021
(2S,3R)-N,N-diethyl-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738826
N-methyl-1-(4-methylphenyl)-N-(2-methylsulfonylethyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86886765
4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125151166
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
1-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538089
(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 97457005
(4S,5S)-4-[(3S)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-5-thiophen-2-ylpyrrolidin-2-one
CID 125146356
(2S)-4-[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 125152129

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid (CID 125154369) is 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid is CN(CC(=O)O)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1.
What is the InChIKey of 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is ZMAHMVAYRNKBMG-PELKAZGASA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-14(7-11(17)18)13(19)8-6-10(16)15(2)12(8)9-4-3-5-20-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)/t8-,12+/m1/s1.
What are the key properties of 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid?
2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 125154369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).