methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate

C20H22N2O4 — CID 108951245

IUPACmethyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)16-10-5-11-17(13-16)22-19(24)14-18(23)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,21,23)(H,22,24)
InChIKeyLPNFSRFBNBFMAR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.55
Rot. Bonds8

About methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate

methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate (PubChem CID 108951245) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
PubChem CID108951245
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-26-20(25)16-10-5-11-17(13-16)22-19(24)14-18(23)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,21,23)(H,22,24)
InChIKeyLPNFSRFBNBFMAR-UHFFFAOYSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-(benzylamino)-3-oxopropanoyl]amino]benzoate
CID 108945310
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
methyl 3-[[3-[benzyl(ethyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108947389
N'-(3,4-difluorophenyl)-N-(3-phenylpropyl)propanediamide
CID 108951290
3-(3-acetylanilino)-N-(3-phenylpropyl)propanamide
CID 109030863
methyl 3-[[6-(3-phenylpropylamino)pyridazine-3-carbonyl]amino]benzoate
CID 109124556
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate (CID 108951245) is methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)NCCCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The InChIKey is LPNFSRFBNBFMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-20(25)16-10-5-11-17(13-16)22-19(24)14-18(23)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108951245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).