2-[(2-methylsulfanylacetyl)amino]butanoic acid

C7H13NO3S — CID 43387357

IUPAC2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCCC(NC(=O)CSC)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-5(7(10)11)8-6(9)4-12-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyXYODFSDGIFPKFJ-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

About 2-[(2-methylsulfanylacetyl)amino]butanoic acid

2-[(2-methylsulfanylacetyl)amino]butanoic acid (PubChem CID 43387357) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[(2-methylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylacetyl)amino]butanoic acid
PubChem CID43387357
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-[(2-methylsulfanylacetyl)amino]butanoic acid
SMILESCCC(NC(=O)CSC)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-5(7(10)11)8-6(9)4-12-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyXYODFSDGIFPKFJ-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107822300
(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79272201
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
CID 87077809

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 2-[(2-methylsulfanylacetyl)amino]butanoic acid (CID 43387357) is 2-[(2-methylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-methylsulfanylacetyl)amino]butanoic acid is CCC(NC(=O)CSC)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfanylacetyl)amino]butanoic acid?
The InChIKey is XYODFSDGIFPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-5(7(10)11)8-6(9)4-12-2/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-[(2-methylsulfanylacetyl)amino]butanoic acid?
2-[(2-methylsulfanylacetyl)amino]butanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43387357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).