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

C13H18N2O3S — CID 65220146

IUPAC3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9(2)11(13(17)18)7-15-12(16)8-19-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRPSVIBNWRWLDTK-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.65
Rot. Bonds7

About 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid

3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid (PubChem CID 65220146) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
PubChem CID65220146
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)CSc1ccncc1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9(2)11(13(17)18)7-15-12(16)8-19-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRPSVIBNWRWLDTK-UHFFFAOYSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
N-[(2R)-2-(ethylamino)propyl]-2-pyridin-4-ylsulfanylacetamide;hydrochloride
CID 120650682
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid
CID 65493692
2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 113307726
N-(2-ethyl-2-hydroxybutyl)-2-pyridin-4-ylsulfanylacetamide
CID 65112733
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
N-(2-methylprop-2-enyl)-2-pyridin-4-ylsulfanylacetamide
CID 114618823

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid (CID 65220146) is 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)CSc1ccncc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid?
The InChIKey is RPSVIBNWRWLDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(2)11(13(17)18)7-15-12(16)8-19-10-3-5-14-6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid?
3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid has a molecular weight of 282.36 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65220146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).