3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid

C9H12N2O3S — CID 84587793

IUPAC3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
SMILESCC(CNC(=O)c1cscn1)CC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(2-8(12)13)3-10-9(14)7-4-15-5-11-7/h4-6H,2-3H2,1H3,(H,10,14)(H,12,13)
InChIKeyWYULTCSOWIATCB-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.98
Rot. Bonds5

About 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid

3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid (PubChem CID 84587793) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
PubChem CID84587793
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
SMILESCC(CNC(=O)c1cscn1)CC(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(2-8(12)13)3-10-9(14)7-4-15-5-11-7/h4-6H,2-3H2,1H3,(H,10,14)(H,12,13)
InChIKeyWYULTCSOWIATCB-UHFFFAOYSA-N
XLogP0.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 66106843
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3-thiazole-4-carboxamide
CID 111662589
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
N-(4-hydroxybutan-2-yl)-1,3-thiazole-4-carboxamide
CID 81042781
3-methyl-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 81064431
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119525591
N-(2-bromo-3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 114309848
N-(3-methyl-2-pyrrolidin-1-ylbutyl)-1,3-thiazole-4-carboxamide
CID 63049087
N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 63038589
(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid
CID 90378227
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 81073673

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid (CID 84587793) is 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid is CC(CNC(=O)c1cscn1)CC(=O)O.
What is the InChIKey of 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid?
The InChIKey is WYULTCSOWIATCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(2-8(12)13)3-10-9(14)7-4-15-5-11-7/h4-6H,2-3H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid?
3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 84587793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).