2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid

C11H15NO3S — CID 103224324

IUPAC2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1cc(N)ccc1C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-3-4-8(12)5-9(7)16-10(6-15-2)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyCRCNZHZJMZPOPA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.77
Rot. Bonds5

About 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid

2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid (PubChem CID 103224324) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid
PubChem CID103224324
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1cc(N)ccc1C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-7-3-4-8(12)5-9(7)16-10(6-15-2)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyCRCNZHZJMZPOPA-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.77
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

2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid
CID 103224265
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
CID 103224246
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82777479
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
2-(5-amino-2-methylphenyl)sulfanyl-N-propylpropanamide
CID 79141692
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylpropanamide
CID 79141528
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid?
The IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid (CID 103224324) is 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid?
The canonical SMILES for 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid is COCC(Sc1cc(N)ccc1C)C(=O)O.
What is the InChIKey of 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid?
The InChIKey is CRCNZHZJMZPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-3-4-8(12)5-9(7)16-10(6-15-2)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid?
2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid is sourced from PubChem (CID 103224324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).