[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate

C26H24N2O4 — CID 127038546

IUPAC[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
SMILESO=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H24N2O4/c29-24(17-16-20-10-4-1-5-11-20)28-23(19-32-26(31)22-14-8-3-9-15-22)25(30)27-18-21-12-6-2-7-13-21/h1-17,23H,18-19H2,(H,27,30)(H,28,29)/b17-16+/t23-/m1/s1
InChIKeyMBQVFBISGPCZCL-KXKTWFEWSA-N
MW428.49 g/mol
LogP3.36
Rot. Bonds9

About [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate

[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate (PubChem CID 127038546) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
PubChem CID127038546
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
SMILESO=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H24N2O4/c29-24(17-16-20-10-4-1-5-11-20)28-23(19-32-26(31)22-14-8-3-9-15-22)25(30)27-18-21-12-6-2-7-13-21/h1-17,23H,18-19H2,(H,27,30)(H,28,29)/b17-16+/t23-/m1/s1
InChIKeyMBQVFBISGPCZCL-KXKTWFEWSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 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

(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide
CID 46878836
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate
CID 127041947
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475
N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51221756
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
(2Z,4E)-N-benzyl-3-methyl-5-phenylpenta-2,4-dienamide
CID 102036043
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The IUPAC name of [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate (CID 127038546) is [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate.
What is the SMILES notation for [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The canonical SMILES for [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate is O=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The InChIKey is MBQVFBISGPCZCL-KXKTWFEWSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-24(17-16-20-10-4-1-5-11-20)28-23(19-32-26(31)22-14-8-3-9-15-22)25(30)27-18-21-12-6-2-7-13-21/h1-17,23H,18-19H2,(H,27,30)(H,28,29)/b17-16+/t23-/m1/s1.
What are the key properties of [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate has a molecular weight of 428.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate is sourced from PubChem (CID 127038546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).