2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

C9H12N2O3S — CID 110835384

IUPAC2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ncsc1C)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-6(9(13)14)11-8(12)7-5(2)15-4-10-7/h4,6H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYIFZEKRRKBVKAH-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.04
Rot. Bonds4

About 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 110835384) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID110835384
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ncsc1C)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-6(9(13)14)11-8(12)7-5(2)15-4-10-7/h4,6H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYIFZEKRRKBVKAH-UHFFFAOYSA-N
XLogP1.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 110835380
5-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110847845
2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 110836460
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169
N-[2-(dimethylamino)ethyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 110849548
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 119223590
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
2-[(5-cyanopyridine-2-carbonyl)amino]butanoic acid
CID 55228672
2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908315
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 110835384) is 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is CCC(NC(=O)c1ncsc1C)C(=O)O.
What is the InChIKey of 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is YIFZEKRRKBVKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-6(9(13)14)11-8(12)7-5(2)15-4-10-7/h4,6H,3H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110835384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).