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

C12H22N2O3S — CID 63781248

IUPAC3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)N(CC)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-5-8(3)13(6-2)12(17)14-9(4)18-7-10(14)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyFOYIVUFLOSTAOS-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.07
Rot. Bonds4

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

3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781248) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781248
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)N(CC)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-5-8(3)13(6-2)12(17)14-9(4)18-7-10(14)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyFOYIVUFLOSTAOS-UHFFFAOYSA-N
XLogP2.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 79469826
2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666
3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55237469
3-[1-methoxypropan-2-yl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779513
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
3-(3-ethylpentan-2-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63843748
3-[ethyl(1-methoxypropan-2-yl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780098
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 102995481
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790659
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
2-methyl-3-[2-(methylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63792869

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63781248) is 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCC(C)N(CC)C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FOYIVUFLOSTAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-5-8(3)13(6-2)12(17)14-9(4)18-7-10(14)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).