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

C11H17N3O3S — CID 82547802

IUPAC4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(N)c1nc(CC(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-7(12)11-14-8(6-18-11)5-9(15)13-4-2-3-10(16)17/h6-7H,2-5,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyYSOYHBJLWXLUMN-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.69
Rot. Bonds7

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

4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 82547802) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID82547802
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(N)c1nc(CC(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-7(12)11-14-8(6-18-11)5-9(15)13-4-2-3-10(16)17/h6-7H,2-5,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyYSOYHBJLWXLUMN-UHFFFAOYSA-N
XLogP0.69
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 82547633
4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 82547800
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 82547658
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 82547688
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-cyclopropylacetamide
CID 82548102
ethyl 2-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 82547812
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetamide
CID 82547702
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 82547666
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
5-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 110451029

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 82547802) is 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is CC(N)c1nc(CC(=O)NCCCC(=O)O)cs1.
What is the InChIKey of 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is YSOYHBJLWXLUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(12)11-14-8(6-18-11)5-9(15)13-4-2-3-10(16)17/h6-7H,2-5,12H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 82547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).