(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid

C9H11N3O7S — CID 107824024

IUPAC(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N3O7S/c13-4-3-7(9(14)15)11-20(18,19)6-1-2-8(10-5-6)12(16)17/h1-2,5,7,11,13H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyMGCCJLAIDHCKIH-ZETCQYMHSA-N
MW305.27 g/mol
LogP-0.90
Rot. Bonds7

About (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid

(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid (PubChem CID 107824024) has the molecular formula C9H11N3O7S and a molecular weight of 305.27 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
PubChem CID107824024
Molecular FormulaC9H11N3O7S
Molecular Weight305.27 g/mol
Exact Mass305.03
IUPAC Name(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C9H11N3O7S/c13-4-3-7(9(14)15)11-20(18,19)6-1-2-8(10-5-6)12(16)17/h1-2,5,7,11,13H,3-4H2,(H,14,15)/t7-/m0/s1
InChIKeyMGCCJLAIDHCKIH-ZETCQYMHSA-N
XLogP-0.90
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824077
N-(4-hydroxybutan-2-yl)-6-nitropyridine-3-sulfonamide
CID 83186879
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824112
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935102
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244774

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid (CID 107824024) is (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid is O=C(O)[C@H](CCO)NS(=O)(=O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid?
The InChIKey is MGCCJLAIDHCKIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N3O7S/c13-4-3-7(9(14)15)11-20(18,19)6-1-2-8(10-5-6)12(16)17/h1-2,5,7,11,13H,3-4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid?
(2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid has a molecular weight of 305.27 g/mol, XLogP of -0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 107824024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).