2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid

C14H19NO3S — CID 43387165

IUPAC2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-11(14(17)18)15-13(16)8-19-12-7-9(2)5-6-10(12)3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLHJYWAZLJRDNDD-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.37
Rot. Bonds6

About 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43387165) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43387165
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-11(14(17)18)15-13(16)8-19-12-7-9(2)5-6-10(12)3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyLHJYWAZLJRDNDD-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 79792319
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
CID 61021775
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid (CID 43387165) is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid is CCC(NC(=O)CSc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is LHJYWAZLJRDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-11(14(17)18)15-13(16)8-19-12-7-9(2)5-6-10(12)3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid?
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43387165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).