2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid

C12H19N3O3S — CID 115430327

IUPAC2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cc1csc(N)n1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-12(4-2,10(17)18)7-14-9(16)5-8-6-19-11(13)15-8/h6H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyNUSBVGIWJPKOFC-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.27
Rot. Bonds7

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

2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430327) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115430327
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)Cc1csc(N)n1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-12(4-2,10(17)18)7-14-9(16)5-8-6-19-11(13)15-8/h6H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyNUSBVGIWJPKOFC-UHFFFAOYSA-N
XLogP1.27
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid with MolForge

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-(2,2-dimethylbutyl)acetamide
CID 103461497
2-(2-amino-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 62795554
2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxy-2-methylpropyl)acetamide
CID 104761336
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-N,2,2-trimethylpropanamide
CID 106276823
N-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62798939
(2S)-2-amino-3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 87289710
2-(2-amino-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)acetamide
CID 63227328
2-(2-amino-1,3-thiazol-4-yl)-N-benzylacetamide
CID 39733641
2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798228
2-(2-amino-1,3-thiazol-4-yl)-N-(3-hydroxypropyl)acetamide
CID 62797982
2-(2-amino-1,3-thiazol-4-yl)-N-pentan-3-ylacetamide
CID 62797095
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methylbutanoic acid
CID 64685300

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (CID 115430327) is 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)Cc1csc(N)n1)C(=O)O.
What is the InChIKey of 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is NUSBVGIWJPKOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-12(4-2,10(17)18)7-14-9(16)5-8-6-19-11(13)15-8/h6H,3-5,7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).