2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid

C12H16N2O3S — CID 113307726

IUPAC2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-12(2,11(16)17)8-14-10(15)7-18-9-3-5-13-6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWFETXSKZJXKSAL-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.40
Rot. Bonds6

About 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid

2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 113307726) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
PubChem CID113307726
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-12(2,11(16)17)8-14-10(15)7-18-9-3-5-13-6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWFETXSKZJXKSAL-UHFFFAOYSA-N
XLogP1.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylbutyl)-2-pyridin-4-ylsulfanylacetamide
CID 65115027
N-(2-ethyl-2-hydroxybutyl)-2-pyridin-4-ylsulfanylacetamide
CID 65112733
3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
CID 65220146
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
N-(2-methylprop-2-enyl)-2-pyridin-4-ylsulfanylacetamide
CID 114618823
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
CID 119250170
N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 62818488

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid (CID 113307726) is 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid is CC(C)(CNC(=O)CSc1ccncc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is WFETXSKZJXKSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,11(16)17)8-14-10(15)7-18-9-3-5-13-6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 113307726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).