3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid

C25H22N2O4 — CID 11200806

IUPAC3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H22N2O4/c28-23(16-15-18-9-3-1-4-10-18)26-21-14-8-7-13-20(21)24(29)27-22(25(30)31)17-19-11-5-2-6-12-19/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/b16-15+
InChIKeyGKKJCDQBYJQSQR-FOCLMDBBSA-N
MW414.46 g/mol
LogP3.76
Rot. Bonds8

About 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid

3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 11200806) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid
PubChem CID11200806
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H22N2O4/c28-23(16-15-18-9-3-1-4-10-18)26-21-14-8-7-13-20(21)24(29)27-22(25(30)31)17-19-11-5-2-6-12-19/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/b16-15+
InChIKeyGKKJCDQBYJQSQR-FOCLMDBBSA-N
XLogP3.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid (CID 11200806) is 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid is O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is GKKJCDQBYJQSQR-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(16-15-18-9-3-1-4-10-18)26-21-14-8-7-13-20(21)24(29)27-22(25(30)31)17-19-11-5-2-6-12-19/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/b16-15+.
What are the key properties of 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid?
3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11200806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).