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

C13H16N2O4S — CID 64582885

IUPAC2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-8(16)14-10-3-5-11(6-4-10)20-7-12(13(18)19)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNTMCHTODBJLCLX-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.33
Rot. Bonds6

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

2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid (PubChem CID 64582885) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
PubChem CID64582885
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
SMILESCC(=O)Nc1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-8(16)14-10-3-5-11(6-4-10)20-7-12(13(18)19)15-9(2)17/h3-6,12H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNTMCHTODBJLCLX-UHFFFAOYSA-N
XLogP1.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
N-[4-(2-amino-3,3-dimethylbutyl)sulfanylphenyl]acetamide
CID 64649554
N-[4-(3-ethoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 63934636
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid (CID 64582885) is 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid is CC(=O)Nc1ccc(SCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid?
The InChIKey is NTMCHTODBJLCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(16)14-10-3-5-11(6-4-10)20-7-12(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)sulfanylpropanoic acid?
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64582885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).