3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O3S — CID 63995353

IUPAC3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(CC1CC1)NC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-3-10(6-9-4-5-9)14-13(18)15-8(2)19-7-11(15)12(16)17/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXVTKJLPMRRGXNR-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.12
Rot. Bonds5

About 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63995353) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63995353
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(CC1CC1)NC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-3-10(6-9-4-5-9)14-13(18)15-8(2)19-7-11(15)12(16)17/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXVTKJLPMRRGXNR-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63995740
3-(3-ethylpentan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63843748
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106346742
2-methyl-3-(3-methylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235905
2-methyl-3-(1-methylsulfonylpropan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 64642077
3-(3-ethylpentan-3-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 65042791
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
3-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781441
3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781248
N-(1-cyclopropylbutan-2-yl)-3-methylpiperidine-1-carboxamide
CID 115626438
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63995353) is 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCC(CC1CC1)NC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XVTKJLPMRRGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-10(6-9-4-5-9)14-13(18)15-8(2)19-7-11(15)12(16)17/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63995353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).