4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

C17H20N2O3S — CID 119170578

IUPAC4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCCc1ccc(-c2nc(CC(=O)NCCCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-2-12-5-7-13(8-6-12)17-19-14(11-23-17)10-15(20)18-9-3-4-16(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyDOVWUIRTNHRKDR-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.90
Rot. Bonds8

About 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 119170578) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID119170578
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCCc1ccc(-c2nc(CC(=O)NCCCC(=O)O)cs2)cc1
InChIInChI=1S/C17H20N2O3S/c1-2-12-5-7-13(8-6-12)17-19-14(11-23-17)10-15(20)18-9-3-4-16(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyDOVWUIRTNHRKDR-UHFFFAOYSA-N
XLogP2.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
CID 37258678
N-hexyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 32646390
7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
CID 119227175
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 31976871
3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
CID 119232469
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876
2-[2-(4-aminophenyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 82548086
5-[[2-(4-ethylphenyl)acetyl]amino]pentanoic acid
CID 119235222
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetate
CID 8610010
2-[2-(4-aminophenyl)-1,3-thiazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 82547964

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 119170578) is 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is CCc1ccc(-c2nc(CC(=O)NCCCC(=O)O)cs2)cc1.
What is the InChIKey of 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is DOVWUIRTNHRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-12-5-7-13(8-6-12)17-19-14(11-23-17)10-15(20)18-9-3-4-16(21)22/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 332.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119170578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).