3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid

C25H24N2O4 — CID 166201872

IUPAC3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
SMILESC1=CC=C(C=C1)C(CC(=O)NCCC2=CC(=CC=C2)C(=O)O)NC(=O)C3=CC=CC=C3
InChIInChI=1S/C25H24N2O4/c28-23(26-15-14-18-8-7-13-21(16-18)25(30)31)17-22(19-9-3-1-4-10-19)27-24(29)20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeySEESQXCSZAGYBL-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.50
Rot. Bonds9

About 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid

3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid (PubChem CID 166201872) has the molecular formula C25H24N2O4 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
PubChem CID166201872
Molecular FormulaC25H24N2O4
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
SMILESC1=CC=C(C=C1)C(CC(=O)NCCC2=CC(=CC=C2)C(=O)O)NC(=O)C3=CC=CC=C3
InChIInChI=1S/C25H24N2O4/c28-23(26-15-14-18-8-7-13-21(16-18)25(30)31)17-22(19-9-3-1-4-10-19)27-24(29)20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeySEESQXCSZAGYBL-UHFFFAOYSA-N
XLogP3.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity596

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid (CID 166201872) is 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid is C1=CC=C(C=C1)C(CC(=O)NCCC2=CC(=CC=C2)C(=O)O)NC(=O)C3=CC=CC=C3.
What is the InChIKey of 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid?
The InChIKey is SEESQXCSZAGYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23(26-15-14-18-8-7-13-21(16-18)25(30)31)17-22(19-9-3-1-4-10-19)27-24(29)20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid?
3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-Benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166201872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).