3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid

C13H16N2O4S — CID 82032731

IUPAC3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSCC(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O4S/c16-11(14-7-6-13(18)19)8-20-9-12(17)15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyRJTSBTVVJUNREJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.95
Rot. Bonds8

About 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid

3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 82032731) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
PubChem CID82032731
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CSCC(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O4S/c16-11(14-7-6-13(18)19)8-20-9-12(17)15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyRJTSBTVVJUNREJ-UHFFFAOYSA-N
XLogP0.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylacetyl]amino]propanoic acid
CID 82033038
2-(2-anilino-2-oxoethyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7574875
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-(2-anilino-2-oxoethyl)sulfanyl-N-[4-(diethylamino)butyl]acetamide
CID 39083520
2-(2-anilino-2-oxoethyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 39083495
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-N-phenylacetamide
CID 9145917
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[(2-ethylsulfanylacetyl)amino]propanoic acid
CID 117126618
3-acetamido-N-phenylpropanamide
CID 7946185
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid (CID 82032731) is 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid is O=C(O)CCNC(=O)CSCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is RJTSBTVVJUNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(14-7-6-13(18)19)8-20-9-12(17)15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid?
3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-anilino-2-oxoethyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 82032731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).