4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

C10H15N3O3S — CID 55170530

IUPAC4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncsc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H15N3O3S/c1-7-8(17-6-13-7)5-12-10(16)11-4-2-3-9(14)15/h6H,2-5H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyRXFITTPQLUETJO-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.12
Rot. Bonds6

About 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55170530) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID55170530
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncsc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H15N3O3S/c1-7-8(17-6-13-7)5-12-10(16)11-4-2-3-9(14)15/h6H,2-5H2,1H3,(H,14,15)(H2,11,12,16)
InChIKeyRXFITTPQLUETJO-UHFFFAOYSA-N
XLogP1.12
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic 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 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 55170530) is 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1ncsc1CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is RXFITTPQLUETJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-8(17-6-13-7)5-12-10(16)11-4-2-3-9(14)15/h6H,2-5H2,1H3,(H,14,15)(H2,11,12,16).
What are the key properties of 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55170530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).