2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid

C17H17NO3S — CID 17341369

IUPAC2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(SCC(=O)Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-12(13-7-3-2-4-8-13)22-11-16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyAOHCOFOJGHKZQG-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.82
Rot. Bonds6

About 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid

2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 17341369) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID17341369
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(SCC(=O)Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-12(13-7-3-2-4-8-13)22-11-16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyAOHCOFOJGHKZQG-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzamide
CID 107771195
2-benzhydrylsulfanyl-N-(2-fluorophenyl)acetamide
CID 18272928
3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
CID 43170984
2-(1-aminopropan-2-ylsulfanyl)-N-(2-fluorophenyl)acetamide
CID 66242283
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-[(2-ethylsulfanylbenzoyl)amino]benzoic acid
CID 17204466
2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 21230694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid (CID 17341369) is 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid is CC(SCC(=O)Nc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is AOHCOFOJGHKZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(13-7-3-2-4-8-13)22-11-16(19)18-15-10-6-5-9-14(15)17(20)21/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 17341369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).