3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid

C16H18N2O3S — CID 119233037

IUPAC3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cc1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-18(8-7-16(20)21)15(19)10-13-11-22-14(17-13)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,21)
InChIKeySCGLXKJZELBGDV-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.21
Rot. Bonds7

About 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid

3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid (PubChem CID 119233037) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
PubChem CID119233037
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cc1csc(Cc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-18(8-7-16(20)21)15(19)10-13-11-22-14(17-13)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,21)
InChIKeySCGLXKJZELBGDV-UHFFFAOYSA-N
XLogP2.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 82032610
3-[methyl-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119232998
3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
CID 119232469
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2-(2-benzyl-1,3-thiazol-4-yl)-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119442266
N-(2-aminoethyl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119383166
3-[methyl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 82032651
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
N-benzyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 82155194
2-(2-benzyl-1,3-thiazol-4-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 55650163
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylacetamide
CID 48523916
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid (CID 119233037) is 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Cc1csc(Cc2ccccc2)n1.
What is the InChIKey of 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid?
The InChIKey is SCGLXKJZELBGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(8-7-16(20)21)15(19)10-13-11-22-14(17-13)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid?
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119233037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).