3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid

C12H19N3O3S — CID 62826038

IUPAC3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1csc(NC(C)=O)n1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-15(8(2)5-11(17)18)6-10-7-19-12(14-10)13-9(3)16/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyJTYMGKIKUSDNJG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.79
Rot. Bonds7

About 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid

3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid (PubChem CID 62826038) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid
PubChem CID62826038
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1csc(NC(C)=O)n1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-15(8(2)5-11(17)18)6-10-7-19-12(14-10)13-9(3)16/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyJTYMGKIKUSDNJG-UHFFFAOYSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
CID 62828179
2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 43466795
N-[4-[(N-ethyl-4-fluoroanilino)methyl]-1,3-thiazol-2-yl]acetamide
CID 78825720
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
N-[4-[[N-(1-hydroxybutan-2-yl)anilino]methyl]-1,3-thiazol-2-yl]acetamide
CID 111825584
2-[(2-acetamido-1,3-thiazol-4-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656504
N-[4-[[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 111489947
N-[4-[[ethyl(piperidin-4-yl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 54923162
3-[ethyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]butanoic acid
CID 62825862
N-[4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 134001362
3-[(4-ethyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 62963347
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid (CID 62826038) is 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid is CCN(Cc1csc(NC(C)=O)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid?
The InChIKey is JTYMGKIKUSDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-15(8(2)5-11(17)18)6-10-7-19-12(14-10)13-9(3)16/h7-8H,4-6H2,1-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid?
3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 62826038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).