4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

C14H19NO3S — CID 43240383

IUPAC4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19-10-13(16)15(2)9-3-4-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYOOALHPKFIJURC-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.41
Rot. Bonds7

About 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43240383) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43240383
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19-10-13(16)15(2)9-3-4-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYOOALHPKFIJURC-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 142825753
3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119233131
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119657249
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 110834563
dodecanedioic acid;1,4-xylene
CID 66586315
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389
4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
4-[methyl-[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]butanoic acid
CID 43092357
2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202563

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 43240383) is 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is Cc1ccc(SCC(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is YOOALHPKFIJURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-5-7-12(8-6-11)19-10-13(16)15(2)9-3-4-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43240383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).