2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid

C13H16N2O6S2 — CID 3507711

IUPAC2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O6S2/c1-8(16)14-10-3-5-11(6-4-10)23(20,21)22-7-12(13(18)19)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyPCQKLIJGTUJCAD-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.66
Rot. Bonds7

About 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid

2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid (PubChem CID 3507711) has the molecular formula C13H16N2O6S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
PubChem CID3507711
Molecular FormulaC13H16N2O6S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC Name2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O6S2/c1-8(16)14-10-3-5-11(6-4-10)23(20,21)22-7-12(13(18)19)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyPCQKLIJGTUJCAD-UHFFFAOYSA-N
XLogP0.66
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
N-(4-prop-2-enylsulfanylsulfonylphenyl)acetamide
CID 165346007
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide
CID 107769049
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
CID 11318019
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid (CID 3507711) is 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid is CC(=O)Nc1ccc(S(=O)(=O)SCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid?
The InChIKey is PCQKLIJGTUJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S2/c1-8(16)14-10-3-5-11(6-4-10)23(20,21)22-7-12(13(18)19)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid?
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid has a molecular weight of 360.41 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid is sourced from PubChem (CID 3507711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).