2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H18N2O3S — CID 43385259

IUPAC2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(C)c(NC(=O)CSCC(N)C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-8-3-4-9(2)11(5-8)15-12(16)7-19-6-10(14)13(17)18/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyINBBGRBRULFRRA-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385259) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385259
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(C)c(NC(=O)CSCC(N)C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-8-3-4-9(2)11(5-8)15-12(16)7-19-6-10(14)13(17)18/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyINBBGRBRULFRRA-UHFFFAOYSA-N
XLogP1.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
2-(2-amino-4-methylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43302578
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
2-[2-(2-aminoethoxy)ethylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 82181054
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
N-(2,5-dimethylphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26500071
2-(2-benzhydryloxyethylsulfanyl)-N-(2,5-dimethylphenyl)acetamide
CID 22830724
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385259) is 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1ccc(C)c(NC(=O)CSCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is INBBGRBRULFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-3-4-9(2)11(5-8)15-12(16)7-19-6-10(14)13(17)18/h3-5,10H,6-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 282.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).