3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C11H19N3O4S — CID 55003449

IUPAC3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCN(CC(N)=O)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-2-3-4-13(5-9(12)15)11(18)14-7-19-6-8(14)10(16)17/h8H,2-7H2,1H3,(H2,12,15)(H,16,17)
InChIKeyNQROZMQTDXERRK-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.15
Rot. Bonds6

About 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55003449) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID55003449
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCN(CC(N)=O)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-2-3-4-13(5-9(12)15)11(18)14-7-19-6-8(14)10(16)17/h8H,2-7H2,1H3,(H2,12,15)(H,16,17)
InChIKeyNQROZMQTDXERRK-UHFFFAOYSA-N
XLogP0.15
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204
3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55004481
(4R)-3-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107400171
3-[ethyl(2-ethylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61437582
3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54969155
(4R)-3-[methyl(2-methylsulfonylethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79864242
(4R)-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198921
(4R)-3-[cyclohexyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189978
(4R)-3-[cyclobutyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104873601
(4R)-3-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54995462
(4R)-3-[cyclopropyl(2-methylpropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55001025
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 55003449) is 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCCCN(CC(N)=O)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NQROZMQTDXERRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-2-3-4-13(5-9(12)15)11(18)14-7-19-6-8(14)10(16)17/h8H,2-7H2,1H3,(H2,12,15)(H,16,17).
What are the key properties of 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55003449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).