(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid

C12H15NO5S2 — CID 97035135

IUPAC(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15NO5S2/c1-8-3-5-10(6-4-8)20(17,18)19-7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyDTYDDEBFHLIKGG-LLVKDONJSA-N
MW317.39 g/mol
LogP1.01
Rot. Bonds6

About (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid

(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid (PubChem CID 97035135) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
PubChem CID97035135
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15NO5S2/c1-8-3-5-10(6-4-8)20(17,18)19-7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyDTYDDEBFHLIKGG-LLVKDONJSA-N
XLogP1.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid
CID 159320071
2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
CID 4686080
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid (CID 97035135) is (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid is CC(=O)N[C@H](CSS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid?
The InChIKey is DTYDDEBFHLIKGG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-8-3-5-10(6-4-8)20(17,18)19-7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid?
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid is sourced from PubChem (CID 97035135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).