2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid

C14H19NO3S — CID 104547060

IUPAC2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
SMILESCSCCC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-15(13(16)8-10-19-2)9-7-11-5-3-4-6-12(11)14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyXYGKFRWBUGNBHN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.14
Rot. Bonds7

About 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid

2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid (PubChem CID 104547060) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
PubChem CID104547060
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
SMILESCSCCC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-15(13(16)8-10-19-2)9-7-11-5-3-4-6-12(11)14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyXYGKFRWBUGNBHN-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
CID 104548618
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
CID 104548346
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid (CID 104547060) is 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid is CSCCC(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid?
The InChIKey is XYGKFRWBUGNBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15(13(16)8-10-19-2)9-7-11-5-3-4-6-12(11)14(17)18/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid?
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).