3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C13H24N2O3S2 — CID 115986645

IUPAC3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC
InChIInChI=1S/C13H24N2O3S2/c1-5-6-11-15(10(8-20-11)12(16)17)13(18)14(3)9(2)7-19-4/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyVUTKQNDEQKSEBS-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.42
Rot. Bonds6

About 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 115986645) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID115986645
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Name3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC
InChIInChI=1S/C13H24N2O3S2/c1-5-6-11-15(10(8-20-11)12(16)17)13(18)14(3)9(2)7-19-4/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyVUTKQNDEQKSEBS-UHFFFAOYSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 112662886
3-[(2S)-2-aminopropanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790612
2-ethyl-3-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104553162
3-[cyclopropyl(ethyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63781419
3-[(2S)-2-amino-3-methylbutanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55235516
3-[2-methoxyethyl(methyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780750
3-[cyclohexyl(methyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780501
3-[2-hydroxyethyl(propyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780042
3-[2-cyanopropyl(ethyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780785
3-(5-amino-2-methylpentanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 104685106
3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779770
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 115986645) is 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)N(C)C(C)CSC.
What is the InChIKey of 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VUTKQNDEQKSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-5-6-11-15(10(8-20-11)12(16)17)13(18)14(3)9(2)7-19-4/h9-11H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 320.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 115986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).