3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid

C12H17NO3S — CID 79630325

IUPAC3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCOc1ccc(N)c(SCC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H17NO3S/c1-12(2,11(14)15)7-17-10-6-8(16-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyJSWSTIIIFVKCIF-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.48
Rot. Bonds5

About 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 79630325) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID79630325
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCOc1ccc(N)c(SCC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H17NO3S/c1-12(2,11(14)15)7-17-10-6-8(16-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyJSWSTIIIFVKCIF-UHFFFAOYSA-N
XLogP2.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
CID 146268756
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79518862
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648
hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
CID 174976640

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 79630325) is 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid is COc1ccc(N)c(SCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is JSWSTIIIFVKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,11(14)15)7-17-10-6-8(16-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).