2-acetamido-3-nitrososulfanylpropanoic acid

C5H8N2O4S — CID 10313479

IUPAC2-acetamido-3-nitrososulfanylpropanoic acid
SMILESCC(=O)NC(CSN=O)C(=O)O
InChIInChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)
InChIKeyQTJKCQPXTOYYHJ-UHFFFAOYSA-N
MW192.20 g/mol
LogP-0.01
Rot. Bonds5

About 2-acetamido-3-nitrososulfanylpropanoic acid

2-acetamido-3-nitrososulfanylpropanoic acid (PubChem CID 10313479) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-acetamido-3-nitrososulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-nitrososulfanylpropanoic acid
PubChem CID10313479
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name2-acetamido-3-nitrososulfanylpropanoic acid
SMILESCC(=O)NC(CSN=O)C(=O)O
InChIInChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)
InChIKeyQTJKCQPXTOYYHJ-UHFFFAOYSA-N
XLogP-0.01
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-nitrososulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-nitrososulfanylpropanoic acid (CID 10313479) is 2-acetamido-3-nitrososulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-nitrososulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-nitrososulfanylpropanoic acid is CC(=O)NC(CSN=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-nitrososulfanylpropanoic acid?
The InChIKey is QTJKCQPXTOYYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10).
What are the key properties of 2-acetamido-3-nitrososulfanylpropanoic acid?
2-acetamido-3-nitrososulfanylpropanoic acid has a molecular weight of 192.20 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-nitrososulfanylpropanoic acid is sourced from PubChem (CID 10313479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).