2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid

C11H13NO6S — CID 87881552

IUPAC2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccccc1NCCCS(=O)(=O)O
InChIInChI=1S/C11H13NO6S/c13-10(11(14)15)8-4-1-2-5-9(8)12-6-3-7-19(16,17)18/h1-2,4-5,12H,3,6-7H2,(H,14,15)(H,16,17,18)
InChIKeyZESGKAIQMNAOEO-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.64
Rot. Bonds7

About 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid

2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid (PubChem CID 87881552) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
PubChem CID87881552
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
SMILESO=C(O)C(=O)c1ccccc1NCCCS(=O)(=O)O
InChIInChI=1S/C11H13NO6S/c13-10(11(14)15)8-4-1-2-5-9(8)12-6-3-7-19(16,17)18/h1-2,4-5,12H,3,6-7H2,(H,14,15)(H,16,17,18)
InChIKeyZESGKAIQMNAOEO-UHFFFAOYSA-N
XLogP0.64
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
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1-phenyl-2-[2-(3-trimethoxysilylpropylamino)phenyl]ethane-1,2-dione
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4-(benzylamino)butane-1-sulfonic acid
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2-(2-oxalophenyl)-2-oxoacetic acid
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CID 87813474

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid?
The IUPAC name of 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid (CID 87881552) is 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid.
What is the SMILES notation for 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid?
The canonical SMILES for 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid is O=C(O)C(=O)c1ccccc1NCCCS(=O)(=O)O.
What is the InChIKey of 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid?
The InChIKey is ZESGKAIQMNAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-10(11(14)15)8-4-1-2-5-9(8)12-6-3-7-19(16,17)18/h1-2,4-5,12H,3,6-7H2,(H,14,15)(H,16,17,18).
What are the key properties of 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid?
2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid has a molecular weight of 287.29 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid is sourced from PubChem (CID 87881552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).