4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid

C14H18BrNO3S — CID 43092339

IUPAC4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16(2)7-3-4-14(18)19/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyUMTCHDLPTXNMGV-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.17
Rot. Bonds7

About 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid

4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid (PubChem CID 43092339) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
PubChem CID43092339
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16(2)7-3-4-14(18)19/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyUMTCHDLPTXNMGV-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511275
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573794
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
CID 30509851
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107482645
4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
CID 43092375
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 52574191

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid (CID 43092339) is 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid is Cc1cc(Br)ccc1SCC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid?
The InChIKey is UMTCHDLPTXNMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10-8-11(15)5-6-12(10)20-9-13(17)16(2)7-3-4-14(18)19/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid?
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43092339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).