2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid

C12H16N2O3S — CID 79146960

IUPAC2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cccc(C)c1N)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-4-3-5-10(11(7)13)18-6-9(12(16)17)14-8(2)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJLVUCXRNRATXPM-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.26
Rot. Bonds5

About 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid

2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid (PubChem CID 79146960) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
PubChem CID79146960
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cccc(C)c1N)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-4-3-5-10(11(7)13)18-6-9(12(16)17)14-8(2)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJLVUCXRNRATXPM-UHFFFAOYSA-N
XLogP1.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
CID 79143989
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid (CID 79146960) is 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1cccc(C)c1N)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid?
The InChIKey is JLVUCXRNRATXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-4-3-5-10(11(7)13)18-6-9(12(16)17)14-8(2)15/h3-5,9H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid?
2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 79146960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).