2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid

C16H19N3O3S — CID 120696215

IUPAC2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1SCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H19N3O3S/c1-11-6-4-5-7-13(11)23-10-14(20)18-12-8-17-19(9-12)16(2,3)15(21)22/h4-9H,10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMGVBLBAMNHJXEF-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696215) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696215
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1SCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H19N3O3S/c1-11-6-4-5-7-13(11)23-10-14(20)18-12-8-17-19(9-12)16(2,3)15(21)22/h4-9H,10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMGVBLBAMNHJXEF-UHFFFAOYSA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]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

2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-(2-methylphenyl)sulfanyl-N-pyridin-4-ylacetamide
CID 4215609
2-[4-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696902
2-[4-[[2-(1-ethylindol-3-yl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696950
2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
CID 120696216
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyridine-3-carboxylic acid
CID 61318371
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696934
2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696454
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)sulfanylacetamide
CID 34135048
2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61017710

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid (CID 120696215) is 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid is Cc1ccccc1SCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is MGVBLBAMNHJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-6-4-5-7-13(11)23-10-14(20)18-12-8-17-19(9-12)16(2,3)15(21)22/h4-9H,10H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).