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

C10H12N2O8S — CID 43081378

IUPAC3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O8S/c1-20-9-3-2-6(4-8(9)12(16)17)21(18,19)11-7(5-13)10(14)15/h2-4,7,11,13H,5H2,1H3,(H,14,15)
InChIKeyUXBCRKRXCRRSJX-UHFFFAOYSA-N
MW320.28 g/mol
LogP-0.67
Rot. Bonds7

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

3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 43081378) has the molecular formula C10H12N2O8S and a molecular weight of 320.28 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID43081378
Molecular FormulaC10H12N2O8S
Molecular Weight320.28 g/mol
Exact Mass320.03
IUPAC Name3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O8S/c1-20-9-3-2-6(4-8(9)12(16)17)21(18,19)11-7(5-13)10(14)15/h2-4,7,11,13H,5H2,1H3,(H,14,15)
InChIKeyUXBCRKRXCRRSJX-UHFFFAOYSA-N
XLogP-0.67
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.67
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

N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115755182
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
(2R)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933823

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid (CID 43081378) is 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)NC(CO)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is UXBCRKRXCRRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O8S/c1-20-9-3-2-6(4-8(9)12(16)17)21(18,19)11-7(5-13)10(14)15/h2-4,7,11,13H,5H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid?
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 320.28 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43081378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).