2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid

C14H18BrNO3S — CID 62626207

IUPAC2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
SMILESCc1cc(SCC(=O)N(C)C(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C14H18BrNO3S/c1-8-6-12(9(2)5-11(8)15)20-7-13(17)16(4)10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19)
InChIKeyFNIQVCZPRSOMAG-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.09
Rot. Bonds5

About 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid

2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid (PubChem CID 62626207) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
PubChem CID62626207
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
SMILESCc1cc(SCC(=O)N(C)C(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C14H18BrNO3S/c1-8-6-12(9(2)5-11(8)15)20-7-13(17)16(4)10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19)
InChIKeyFNIQVCZPRSOMAG-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573336
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 18273296
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 60559033
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
CID 60560791
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81163998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid (CID 62626207) is 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid is Cc1cc(SCC(=O)N(C)C(C)C(=O)O)c(C)cc1Br.
What is the InChIKey of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid?
The InChIKey is FNIQVCZPRSOMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-8-6-12(9(2)5-11(8)15)20-7-13(17)16(4)10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid?
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid is sourced from PubChem (CID 62626207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).