2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid

C17H16N2O7S — CID 122187572

IUPAC2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid
SMILESO=C(O)C(=O)Nc1ccc(CNC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C17H16N2O7S/c20-15(14(27(24,25)26)12-4-2-1-3-5-12)18-10-11-6-8-13(9-7-11)19-16(21)17(22)23/h1-9,14H,10H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25,26)
InChIKeyZATNZUNMZUYLSH-UHFFFAOYSA-N
MW392.39 g/mol
LogP0.95
Rot. Bonds6

About 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid

2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid (PubChem CID 122187572) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid
PubChem CID122187572
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid
SMILESO=C(O)C(=O)Nc1ccc(CNC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C17H16N2O7S/c20-15(14(27(24,25)26)12-4-2-1-3-5-12)18-10-11-6-8-13(9-7-11)19-16(21)17(22)23/h1-9,14H,10H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25,26)
InChIKeyZATNZUNMZUYLSH-UHFFFAOYSA-N
XLogP0.95
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid?
The IUPAC name of 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid (CID 122187572) is 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid is O=C(O)C(=O)Nc1ccc(CNC(=O)C(c2ccccc2)S(=O)(=O)O)cc1.
What is the InChIKey of 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid?
The InChIKey is ZATNZUNMZUYLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c20-15(14(27(24,25)26)12-4-2-1-3-5-12)18-10-11-6-8-13(9-7-11)19-16(21)17(22)23/h1-9,14H,10H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25,26).
What are the key properties of 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid?
2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid has a molecular weight of 392.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[[(2-phenyl-2-sulfoacetyl)amino]methyl]anilino]acetic acid is sourced from PubChem (CID 122187572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).