[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C21H23NO3 — CID 7852887

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3/c1-3-19(18-12-9-16(2)10-13-18)22-20(23)15-25-21(24)14-11-17-7-5-4-6-8-17/h4-14,19H,3,15H2,1-2H3,(H,22,23)/b14-11+/t19-/m0/s1
InChIKeyJRENINGXJIIVFP-VUVZNRFTSA-N
MW337.42 g/mol
LogP3.82
Rot. Bonds7

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7852887) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7852887
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3/c1-3-19(18-12-9-16(2)10-13-18)22-20(23)15-25-21(24)14-11-17-7-5-4-6-8-17/h4-14,19H,3,15H2,1-2H3,(H,22,23)/b14-11+/t19-/m0/s1
InChIKeyJRENINGXJIIVFP-VUVZNRFTSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate 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

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874167
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852521
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7667922
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794985
N-[(1S)-1-(4-methylphenyl)propyl]-2-phenoxyacetamide
CID 27754182
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
N-[1-(4-methylphenyl)propyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604429
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852138

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7852887) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is CC[C@H](NC(=O)COC(=O)/C=C/c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is JRENINGXJIIVFP-VUVZNRFTSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-19(18-12-9-16(2)10-13-18)22-20(23)15-25-21(24)14-11-17-7-5-4-6-8-17/h4-14,19H,3,15H2,1-2H3,(H,22,23)/b14-11+/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).