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

C12H18N2O3S — CID 55123103

IUPAC3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H18N2O3S/c1-4-14(6-8(2)12(16)17)11(15)5-10-7-18-9(3)13-10/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWVIHMTOPGLWICX-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.56
Rot. Bonds6

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

3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 55123103) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID55123103
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H18N2O3S/c1-4-14(6-8(2)12(16)17)11(15)5-10-7-18-9(3)13-10/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWVIHMTOPGLWICX-UHFFFAOYSA-N
XLogP1.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62852454
2-methyl-3-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 55008249
N-benzyl-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane
CID 143940536
N,N-bis(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60653359
3-[ethyl-(2-pyridin-2-ylacetyl)amino]-2-methylpropanoic acid
CID 55123242
3-[ethyl-[2-(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 62825798
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264506
2-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 43356197
3-[ethyl-(2-imidazo[1,2-a]pyridin-2-ylacetyl)amino]-2-methylpropanoic acid
CID 62825599
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79495928
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid (CID 55123103) is 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Cc1csc(C)n1.
What is the InChIKey of 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is WVIHMTOPGLWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-14(6-8(2)12(16)17)11(15)5-10-7-18-9(3)13-10/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).