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

C12H19N3O3S — CID 82547800

IUPAC4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESNCCCc1nc(CC(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c13-5-1-3-11-15-9(8-19-11)7-10(16)14-6-2-4-12(17)18/h8H,1-7,13H2,(H,14,16)(H,17,18)
InChIKeyAANOCRIXGZEPCV-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.56
Rot. Bonds9

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

4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 82547800) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID82547800
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESNCCCc1nc(CC(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c13-5-1-3-11-15-9(8-19-11)7-10(16)14-6-2-4-12(17)18/h8H,1-7,13H2,(H,14,16)(H,17,18)
InChIKeyAANOCRIXGZEPCV-UHFFFAOYSA-N
XLogP0.56
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.56
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

4-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 82547802
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 82547664
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-hexylacetamide
CID 82547831
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 82547722
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 82547668
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 94256775
N-(2-aminoethyl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119383166
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
2-[2-(5-aminopentyl)-1,3-thiazol-4-yl]acetamide
CID 82547698
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
ethyl 2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetate
CID 107380154

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 82547800) is 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is NCCCc1nc(CC(=O)NCCCC(=O)O)cs1.
What is the InChIKey of 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is AANOCRIXGZEPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c13-5-1-3-11-15-9(8-19-11)7-10(16)14-6-2-4-12(17)18/h8H,1-7,13H2,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 82547800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).