4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

C8H11N3O3S — CID 28777723

IUPAC4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nnsc1C(=O)NCCCC(=O)O
InChIInChI=1S/C8H11N3O3S/c1-5-7(15-11-10-5)8(14)9-4-2-3-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyLWTKLBFGSGRZJC-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.44
Rot. Bonds5

About 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (PubChem CID 28777723) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
PubChem CID28777723
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nnsc1C(=O)NCCCC(=O)O
InChIInChI=1S/C8H11N3O3S/c1-5-7(15-11-10-5)8(14)9-4-2-3-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13)
InChIKeyLWTKLBFGSGRZJC-UHFFFAOYSA-N
XLogP0.44
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (CID 28777723) is 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is Cc1nnsc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is LWTKLBFGSGRZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5-7(15-11-10-5)8(14)9-4-2-3-6(12)13/h2-4H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28777723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).