2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid

C11H18N2O4S — CID 62818665

IUPAC2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCN(C(=O)CCN1CCSC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-11(2,9(15)16)12(3)8(14)4-5-13-6-7-18-10(13)17/h4-7H2,1-3H3,(H,15,16)
InChIKeySUDYAKDBVOCXPR-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.87
Rot. Bonds5

About 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid

2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (PubChem CID 62818665) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
PubChem CID62818665
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESCN(C(=O)CCN1CCSC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-11(2,9(15)16)12(3)8(14)4-5-13-6-7-18-10(13)17/h4-7H2,1-3H3,(H,15,16)
InChIKeySUDYAKDBVOCXPR-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-Dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 19823286
3,3,3-Trifluoro-2-methyl-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]propanoic acid
CID 79796070
3-[3-(Acetylsulfanyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12889988
(4R)-3-[(2S)-2-methyl-3-(propyldisulfanyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13019482
3-(3-Acetylsulfanyl-2-methylpropanoyl)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 21162274
3-(3-Acetylthio-2-methylpropanoyl)-2-ethyl-4-thiazolidinecarboxylic acid
CID 21162278
3-[3-Acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 21162288
(4S)-3-(2,2-dimethylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 28182041
(4R)-3-(2,2-Dimethyl-1-oxopropyl)-4-thiazolidinecarboxylic acid
CID 28182043
2-Methyl-3-propanoyl-1,3-thiazolidine-2,4-dicarboxylic acid
CID 89505515
3-Acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid;azane
CID 90418645
3-Tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid
CID 91360267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (CID 62818665) is 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is CN(C(=O)CCN1CCSC1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is SUDYAKDBVOCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(2,9(15)16)12(3)8(14)4-5-13-6-7-18-10(13)17/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
2-methyl-2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.87, 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-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 62818665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).