3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid

C12H15NO3S — CID 10634638

IUPAC3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid
SMILESCC(=O)NCc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-8-10-2-4-11(5-3-10)17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKXBEVRNGFNJDJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.89
Rot. Bonds6

About 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid

3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid (PubChem CID 10634638) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid
PubChem CID10634638
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid
SMILESCC(=O)NCc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-8-10-2-4-11(5-3-10)17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKXBEVRNGFNJDJ-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(4-methylphenyl)sulfanyl]acetamide
CID 846551
N-benzyl-2-(phenylthio)acetamide
CID 846429
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
N-(4-fluorobenzyl)-2-[(4-methylphenyl)thio]propanamide
CID 2977027
2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylthio)benzylthio)propanoic acid
CID 44581659
N-benzyl-2-tosylacetamide
CID 6460081
3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
CID 2828749
N-benzyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759101
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]propanamide
CID 2947047
Potassium 2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 137635359
2-{[4-(Ethylthio)benzoyl]amino}acetic acid
CID 676962

Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid (CID 10634638) is 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid is CC(=O)NCc1ccc(SCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is RKXBEVRNGFNJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-8-10-2-4-11(5-3-10)17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid?
3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 10634638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).