4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid

C23H23N2O6P — CID 19094296

IUPAC4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1
InChIInChI=1S/C23H23N2O6P/c26-22(25-20-12-10-19(11-13-20)23(27)28)21(24-15-32(29,30)31)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21,24H,14-15H2,(H,25,26)(H,27,28)(H2,29,30,31)
InChIKeyJDKUZYYBXRCCFM-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.33
Rot. Bonds9

About 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid

4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid (PubChem CID 19094296) has the molecular formula C23H23N2O6P and a molecular weight of 454.42 g/mol. Its IUPAC name is 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid
PubChem CID19094296
Molecular FormulaC23H23N2O6P
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1
InChIInChI=1S/C23H23N2O6P/c26-22(25-20-12-10-19(11-13-20)23(27)28)21(24-15-32(29,30)31)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21,24H,14-15H2,(H,25,26)(H,27,28)(H2,29,30,31)
InChIKeyJDKUZYYBXRCCFM-UHFFFAOYSA-N
XLogP3.33
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid (CID 19094296) is 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)cc1.
What is the InChIKey of 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid?
The InChIKey is JDKUZYYBXRCCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O6P/c26-22(25-20-12-10-19(11-13-20)23(27)28)21(24-15-32(29,30)31)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21,24H,14-15H2,(H,25,26)(H,27,28)(H2,29,30,31).
What are the key properties of 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid?
4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid has a molecular weight of 454.42 g/mol, XLogP of 3.33, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 19094296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).