3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid

C9H13N3O3S — CID 62788466

IUPAC3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(N)n1
InChIInChI=1S/C9H13N3O3S/c1-2-12(4-3-7(13)14)8(15)6-5-16-9(10)11-6/h5H,2-4H2,1H3,(H2,10,11)(H,13,14)
InChIKeyDBLNVULQCKKYEZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.66
Rot. Bonds5

About 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid

3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid (PubChem CID 62788466) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
PubChem CID62788466
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1csc(N)n1
InChIInChI=1S/C9H13N3O3S/c1-2-12(4-3-7(13)14)8(15)6-5-16-9(10)11-6/h5H,2-4H2,1H3,(H2,10,11)(H,13,14)
InChIKeyDBLNVULQCKKYEZ-UHFFFAOYSA-N
XLogP0.66
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-ethyl-N-propyl-1,3-thiazole-4-carboxamide
CID 62788191
3-[(2-amino-1,3-thiazole-4-carbonyl)-tert-butylamino]propanoic acid
CID 62788263
2-amino-N-ethyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 62788372
2-amino-N,N-dipentyl-1,3-thiazole-4-carboxamide
CID 62788074
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191537
3-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191125
2-amino-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 62787721
2-amino-N-[3-(diethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 55116109
2-amino-N-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 62789071
3-[ethyl(2H-triazole-4-carbonyl)amino]propanoic acid
CID 63283146
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-(diethylamino)ethyl]-2-hydroxyiminoacetamide
CID 40690239
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid (CID 62788466) is 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1csc(N)n1.
What is the InChIKey of 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid?
The InChIKey is DBLNVULQCKKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-12(4-3-7(13)14)8(15)6-5-16-9(10)11-6/h5H,2-4H2,1H3,(H2,10,11)(H,13,14).
What are the key properties of 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid?
3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazole-4-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 62788466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).