2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid

C12H16N2O3S — CID 62818488

IUPAC2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
SMILESCN(C(=O)CSc1ccncc1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-12(2,11(16)17)14(3)10(15)8-18-9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCLKKSYHFPKVTIA-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.50
Rot. Bonds5

About 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid

2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 62818488) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
PubChem CID62818488
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
SMILESCN(C(=O)CSc1ccncc1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-12(2,11(16)17)14(3)10(15)8-18-9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCLKKSYHFPKVTIA-UHFFFAOYSA-N
XLogP1.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 119200702
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204
2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 113307726
2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 55123434
2-methyl-2-[methyl(2-pyridin-4-ylethylcarbamoyl)amino]propanoic acid
CID 62821295
1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
CID 57118448
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 122144252
N-(3-hydroxypropyl)-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 54916285
2-methyl-2-[methyl-[3-(2-methylpyrazol-3-yl)propanoyl]amino]propanoic acid
CID 120518879
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
CID 62818490
1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one
CID 107508360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid (CID 62818488) is 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid is CN(C(=O)CSc1ccncc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is CLKKSYHFPKVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,11(16)17)14(3)10(15)8-18-9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 62818488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).