3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C12H22N2O3S — CID 55235899

IUPAC3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCNCCCC(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C12H22N2O3S/c1-8(2)11-14(9(7-18-11)12(16)17)10(15)5-4-6-13-3/h8-9,11,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyUJZSJXXMQRKVAA-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.00
Rot. Bonds6

About 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55235899) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55235899
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCNCCCC(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C12H22N2O3S/c1-8(2)11-14(9(7-18-11)12(16)17)10(15)5-4-6-13-3/h8-9,11,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyUJZSJXXMQRKVAA-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 55235899) is 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CNCCCC(=O)N1C(C(=O)O)CSC1C(C)C.
What is the InChIKey of 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UJZSJXXMQRKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(2)11-14(9(7-18-11)12(16)17)10(15)5-4-6-13-3/h8-9,11,13H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55235899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).