2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H18N2O3S — CID 107147066

IUPAC2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ncccc1C)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-4-3-6-14-11(9)8-12(16)15-10(13(17)18)5-7-19-2/h3-4,6,10H,5,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWGMYIDYXMHRNPG-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.26
Rot. Bonds7

About 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 107147066) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID107147066
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ncccc1C)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-4-3-6-14-11(9)8-12(16)15-10(13(17)18)5-7-19-2/h3-4,6,10H,5,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWGMYIDYXMHRNPG-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
5-methoxy-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-5-oxopentanoic acid
CID 107147311
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
3-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147106
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43082127
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
methyl 4-methyl-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]pentanoate
CID 107148609
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
N-(1-aminopropan-2-yl)-2-(3-methyl-2-pyridinyl)acetamide
CID 107148434
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 107147066) is 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1ncccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WGMYIDYXMHRNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-4-3-6-14-11(9)8-12(16)15-10(13(17)18)5-7-19-2/h3-4,6,10H,5,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 282.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107147066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).