3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid

C16H15NO3S — CID 60894962

IUPAC3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
SMILESO=C(CSc1ccccc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-14-7-2-1-3-8-14)17-10-12-5-4-6-13(9-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyPBEMNDSASCINED-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.79
Rot. Bonds6

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

3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid (PubChem CID 60894962) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
PubChem CID60894962
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
SMILESO=C(CSc1ccccc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-14-7-2-1-3-8-14)17-10-12-5-4-6-13(9-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyPBEMNDSASCINED-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586
N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide
CID 86991735

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid (CID 60894962) is 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid is O=C(CSc1ccccc1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid?
The InChIKey is PBEMNDSASCINED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(11-21-14-7-2-1-3-8-14)17-10-12-5-4-6-13(9-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid?
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60894962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).