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

C13H24N2O3S — CID 79469826

IUPAC3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)CN(CC)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-5-9(3)7-14(6-2)13(18)15-10(4)19-8-11(15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyPNWQHIGFTOADLB-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.32
Rot. Bonds5

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

3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79469826) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID79469826
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)CN(CC)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-5-9(3)7-14(6-2)13(18)15-10(4)19-8-11(15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyPNWQHIGFTOADLB-UHFFFAOYSA-N
XLogP2.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781248
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666
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-[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-[2-cyanopropyl(ethyl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780785
2-methyl-3-(3-methylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235905
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55237469

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 79469826) is 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CCC(C)CN(CC)C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PNWQHIGFTOADLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-5-9(3)7-14(6-2)13(18)15-10(4)19-8-11(15)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79469826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).