2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C17H22N2O4S — CID 119199896

IUPAC2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCSc1ccc(N2CC(C(=O)N(C)C(C)(C)C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,16(22)23)18(3)15(21)11-9-14(20)19(10-11)12-5-7-13(24-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,22,23)
InChIKeyLXGMZXRQTWMTHE-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.08
Rot. Bonds5

About 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119199896) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119199896
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCSc1ccc(N2CC(C(=O)N(C)C(C)(C)C(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,16(22)23)18(3)15(21)11-9-14(20)19(10-11)12-5-7-13(24-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,22,23)
InChIKeyLXGMZXRQTWMTHE-UHFFFAOYSA-N
XLogP2.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-1-(4-methylsulfanylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 56517670
1-(4-methylsulfanylphenyl)-5-oxo-N-piperidin-4-yl-N-propylpyrrolidine-3-carboxamide
CID 119825266
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
(3S)-N,N-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350614
1-(4-tert-butylphenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113187256
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 120658628
2-methyl-2-[methyl-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119200517
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42896459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119199896) is 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is CSc1ccc(N2CC(C(=O)N(C)C(C)(C)C(=O)O)CC2=O)cc1.
What is the InChIKey of 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is LXGMZXRQTWMTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,16(22)23)18(3)15(21)11-9-14(20)19(10-11)12-5-7-13(24-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119199896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).