3-(2-benzamidoethylsulfanyl)propanoic acid

C12H15NO3S — CID 71051186

IUPAC3-(2-benzamidoethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCNC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(15)6-8-17-9-7-13-12(16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,16)(H,14,15)
InChIKeyVGFYAEPSFQGNQV-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.62
Rot. Bonds7

About 3-(2-benzamidoethylsulfanyl)propanoic acid

3-(2-benzamidoethylsulfanyl)propanoic acid (PubChem CID 71051186) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(2-benzamidoethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzamidoethylsulfanyl)propanoic acid
PubChem CID71051186
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(2-benzamidoethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCNC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(15)6-8-17-9-7-13-12(16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,16)(H,14,15)
InChIKeyVGFYAEPSFQGNQV-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-(2-benzamidoethyl) ethanethioate
CID 24975049
bis(3-benzamidopropanoic acid);piperazine
CID 3045072
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
CID 57122360
3-[2-(1,3-thiazole-4-carbonylamino)ethylsulfanyl]propanoic acid
CID 115731587
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
N-(4-oxopentyl)benzamide
CID 10798281
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzamidoethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-benzamidoethylsulfanyl)propanoic acid (CID 71051186) is 3-(2-benzamidoethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-benzamidoethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-benzamidoethylsulfanyl)propanoic acid is O=C(O)CCSCCNC(=O)c1ccccc1.
What is the InChIKey of 3-(2-benzamidoethylsulfanyl)propanoic acid?
The InChIKey is VGFYAEPSFQGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(15)6-8-17-9-7-13-12(16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,16)(H,14,15).
What are the key properties of 3-(2-benzamidoethylsulfanyl)propanoic acid?
3-(2-benzamidoethylsulfanyl)propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzamidoethylsulfanyl)propanoic acid is sourced from PubChem (CID 71051186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).