2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid

C12H16N2O4S — CID 82897328

IUPAC2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCn1ccccc1=O)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-9(15)13-10(12(17)18)8-19-7-6-14-5-3-2-4-11(14)16/h2-5,10H,6-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyJYHADXYPVZTMBB-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.17
Rot. Bonds7

About 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid

2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid (PubChem CID 82897328) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
PubChem CID82897328
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCn1ccccc1=O)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-9(15)13-10(12(17)18)8-19-7-6-14-5-3-2-4-11(14)16/h2-5,10H,6-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyJYHADXYPVZTMBB-UHFFFAOYSA-N
XLogP0.17
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897406
(2R)-2-amino-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 82897240
2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid
CID 82897271
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one
CID 82896561
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
2-acetamido-3-[3-[dimethyl(phenyl)silyl]propylsulfanyl]propanoic acid
CID 91519028
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
(2R)-2-acetamido-3-(2-thiophen-2-ylethylsulfanyl)propanoic acid
CID 107774768
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid (CID 82897328) is 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid is CC(=O)NC(CSCCn1ccccc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The InChIKey is JYHADXYPVZTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(15)13-10(12(17)18)8-19-7-6-14-5-3-2-4-11(14)16/h2-5,10H,6-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 82897328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).