2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid

C10H11N3O5S — CID 107768410

IUPAC2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C10H11N3O5S/c1-6(14)12-8(10(15)16)5-19-7-2-3-9(11-4-7)13(17)18/h2-4,8H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyAVARNTOPEJVLTK-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.67
Rot. Bonds6

About 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid

2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107768410) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
PubChem CID107768410
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ccc([N+](=O)[O-])nc1)C(=O)O
InChIInChI=1S/C10H11N3O5S/c1-6(14)12-8(10(15)16)5-19-7-2-3-9(11-4-7)13(17)18/h2-4,8H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyAVARNTOPEJVLTK-UHFFFAOYSA-N
XLogP0.67
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-vinylpyridylcysteine
CID 129777312
(2R)-2-acetamido-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoic acid
CID 22795565
2-[(6-Nitro-3-pyridinyl)sulfanyl]acetic acid
CID 28411945
(2R)-2-[(5-nitro-2-pyridinyl)amino]-3-sulfanylpropanoic acid
CID 44545845
(2R)-3-ethylsulfanyl-2-(pyridin-2-ylamino)propanoic acid
CID 54438784
2-[(5-Nitro-2-pyridinyl)amino]-3-sulfanylpropanoic acid
CID 75047579
2-Acetamido-3-nitro-2-pyridin-2-ylsulfanyl-3-sulfanylpropanoic acid
CID 87193286
2-Acetamido-3-nitro-3-(pyridin-2-yldisulfanyl)propanoic acid
CID 87193287
Ethyl 2-((2-nitropyridin-3-yl)thio)acetate
CID 118314895
(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid
CID 118498537
2-Acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid
CID 140573285
Propyl 2-[(2-nitro-3-pyridinyl)sulfanyl]acetate
CID 145687251

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid (CID 107768410) is 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid is CC(=O)NC(CSc1ccc([N+](=O)[O-])nc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is AVARNTOPEJVLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-6(14)12-8(10(15)16)5-19-7-2-3-9(11-4-7)13(17)18/h2-4,8H,5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid?
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 285.28 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).