2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid

C17H19NO2S — CID 105345153

IUPAC2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1ccc(SCc2ccc(C(C)C(=O)O)cc2)c(N)c1
InChIInChI=1S/C17H19NO2S/c1-11-3-8-16(15(18)9-11)21-10-13-4-6-14(7-5-13)12(2)17(19)20/h3-9,12H,10,18H2,1-2H3,(H,19,20)
InChIKeyJLFKUJGLHRZKOP-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345153) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345153
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1ccc(SCc2ccc(C(C)C(=O)O)cc2)c(N)c1
InChIInChI=1S/C17H19NO2S/c1-11-3-8-16(15(18)9-11)21-10-13-4-6-14(7-5-13)12(2)17(19)20/h3-9,12H,10,18H2,1-2H3,(H,19,20)
InChIKeyJLFKUJGLHRZKOP-UHFFFAOYSA-N
XLogP4.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148
5-[(2-amino-4-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55183806
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61319252
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
2-(2-amino-4-methylphenyl)sulfanylacetohydrazide
CID 63582750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid (CID 105345153) is 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid is Cc1ccc(SCc2ccc(C(C)C(=O)O)cc2)c(N)c1.
What is the InChIKey of 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is JLFKUJGLHRZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-3-8-16(15(18)9-11)21-10-13-4-6-14(7-5-13)12(2)17(19)20/h3-9,12H,10,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).