3-(3-benzylsulfanylpropanoylamino)benzoic acid

C17H17NO3S — CID 21233262

IUPAC3-(3-benzylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3S/c19-16(9-10-22-12-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)17(20)21/h1-8,11H,9-10,12H2,(H,18,19)(H,20,21)
InChIKeyLLSPAZSIXDDUIY-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.65
Rot. Bonds7

About 3-(3-benzylsulfanylpropanoylamino)benzoic acid

3-(3-benzylsulfanylpropanoylamino)benzoic acid (PubChem CID 21233262) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(3-benzylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-benzylsulfanylpropanoylamino)benzoic acid
PubChem CID21233262
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-(3-benzylsulfanylpropanoylamino)benzoic acid
SMILESO=C(CCSCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO3S/c19-16(9-10-22-12-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)17(20)21/h1-8,11H,9-10,12H2,(H,18,19)(H,20,21)
InChIKeyLLSPAZSIXDDUIY-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.65
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

3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
CID 46778480
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(3-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 3-(3-benzylsulfanylpropanoylamino)benzoic acid (CID 21233262) is 3-(3-benzylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-(3-benzylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 3-(3-benzylsulfanylpropanoylamino)benzoic acid is O=C(CCSCc1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-benzylsulfanylpropanoylamino)benzoic acid?
The InChIKey is LLSPAZSIXDDUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(9-10-22-12-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)17(20)21/h1-8,11H,9-10,12H2,(H,18,19)(H,20,21).
What are the key properties of 3-(3-benzylsulfanylpropanoylamino)benzoic acid?
3-(3-benzylsulfanylpropanoylamino)benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 21233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).