5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid

C12H14N2O5S — CID 43353116

IUPAC5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESNC(=O)CSCCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c13-10(16)6-20-4-3-11(17)14-7-1-2-9(15)8(5-7)12(18)19/h1-2,5,15H,3-4,6H2,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyXUAQRUAXFNPTKG-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.64
Rot. Bonds7

About 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid

5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid (PubChem CID 43353116) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
PubChem CID43353116
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
SMILESNC(=O)CSCCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c13-10(16)6-20-4-3-11(17)14-7-1-2-9(15)8(5-7)12(18)19/h1-2,5,15H,3-4,6H2,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyXUAQRUAXFNPTKG-UHFFFAOYSA-N
XLogP0.64
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
2-hydroxy-5-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoic acid
CID 154746397
5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-ethylthiophene-3-carboxylic acid
CID 63614494
5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
CID 167095026
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
N-(3-chloro-4-hydroxyphenyl)-3-ethylsulfanylpropanamide
CID 75500808

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid (CID 43353116) is 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid is NC(=O)CSCCC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid?
The InChIKey is XUAQRUAXFNPTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-10(16)6-20-4-3-11(17)14-7-1-2-9(15)8(5-7)12(18)19/h1-2,5,15H,3-4,6H2,(H2,13,16)(H,14,17)(H,18,19).
What are the key properties of 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid?
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 43353116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).