4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

C8H12N2O3S — CID 106380839

IUPAC4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H12N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h5,9H,1-4H2,(H,10,13)(H,11,12)
InChIKeyNUWOORONOLUWAU-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.39
Rot. Bonds6

About 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid

4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (PubChem CID 106380839) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
PubChem CID106380839
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H12N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h5,9H,1-4H2,(H,10,13)(H,11,12)
InChIKeyNUWOORONOLUWAU-UHFFFAOYSA-N
XLogP0.39
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]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-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid (CID 106380839) is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is O=C(O)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
The InChIKey is NUWOORONOLUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c11-7(12)2-1-3-9-4-6-5-14-8(13)10-6/h5,9H,1-4H2,(H,10,13)(H,11,12).
What are the key properties of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid?
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 106380839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).