3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid

C9H10N2O7S — CID 16782521

IUPAC3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)C(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O7S/c12-5-8(9(13)14)10-19(17,18)7-3-1-6(2-4-7)11(15)16/h1-4,8,10,12H,5H2,(H,13,14)
InChIKeyIBPLOWHOPAHVSQ-UHFFFAOYSA-N
MW290.25 g/mol
LogP-0.68
Rot. Bonds6

About 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid

3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 16782521) has the molecular formula C9H10N2O7S and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID16782521
Molecular FormulaC9H10N2O7S
Molecular Weight290.25 g/mol
Exact Mass290.02
IUPAC Name3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)C(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O7S/c12-5-8(9(13)14)10-19(17,18)7-3-1-6(2-4-7)11(15)16/h1-4,8,10,12H,5H2,(H,13,14)
InChIKeyIBPLOWHOPAHVSQ-UHFFFAOYSA-N
XLogP-0.68
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
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

(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (CID 16782521) is 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is O=C(O)C(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is IBPLOWHOPAHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7S/c12-5-8(9(13)14)10-19(17,18)7-3-1-6(2-4-7)11(15)16/h1-4,8,10,12H,5H2,(H,13,14).
What are the key properties of 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 290.25 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16782521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).