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

C25H24N2O4 — CID 166201872

IUPAC3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCCc1cccc(C(=O)O)c1
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
MW416.48 g/mol
LogP3.60
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 416.48 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 Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCCc1cccc(C(=O)O)c1
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
XLogP3.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 9210450
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119431387
N-[(1S)-3-[2-(diethylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 94336143
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422660

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 O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCCc1cccc(C(=O)O)c1.
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 416.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 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).