3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid

C11H14N2O4S — CID 5233914

IUPAC3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(O)c(SCC(N)C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
InChIKeyLLHICPSCVFRWDT-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.85
Rot. Bonds5

About 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid

3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid (PubChem CID 5233914) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
PubChem CID5233914
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(O)c(SCC(N)C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
InChIKeyLLHICPSCVFRWDT-UHFFFAOYSA-N
XLogP0.85
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetamido-2-hydroxyphenyl)-2-aminopropanoic acid
CID 52933836
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 4248189
prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 74602645
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid
CID 82481451
disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169432497
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
N-[4-hydroxy-3-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]acetamide
CID 125464014
N-[3-hydroxy-4-(hydroxymethyl)phenyl]acetamide
CID 162349141
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid?
The IUPAC name of 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid (CID 5233914) is 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid.
What is the SMILES notation for 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid?
The canonical SMILES for 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid is CC(=O)Nc1ccc(O)c(SCC(N)C(=O)O)c1.
What is the InChIKey of 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid?
The InChIKey is LLHICPSCVFRWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid?
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid is sourced from PubChem (CID 5233914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).