ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate

C30H34N2O4 — CID 89206052

IUPACethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
SMILESCCOOC[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)OCC)cc1
InChIInChI=1S/C30H34N2O4/c1-3-34-30(33)29(20-25-13-9-6-10-14-25)32-22-27-17-15-26(16-18-27)21-31-28(23-36-35-4-2)19-24-11-7-5-8-12-24/h5-18,21-22,28-29H,3-4,19-20,23H2,1-2H3/b31-21+,32-22+/t28-,29-/m0/s1
InChIKeyJVRFAFDSLCCXEA-WTSGLCRWSA-N
MW486.61 g/mol
LogP5.28
Rot. Bonds14

About ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate

ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate (PubChem CID 89206052) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
PubChem CID89206052
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Nameethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
SMILESCCOOC[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)OCC)cc1
InChIInChI=1S/C30H34N2O4/c1-3-34-30(33)29(20-25-13-9-6-10-14-25)32-22-27-17-15-26(16-18-27)21-31-28(23-36-35-4-2)19-24-11-7-5-8-12-24/h5-18,21-22,28-29H,3-4,19-20,23H2,1-2H3/b31-21+,32-22+/t28-,29-/m0/s1
InChIKeyJVRFAFDSLCCXEA-WTSGLCRWSA-N
XLogP5.28
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
CID 86183881
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
1-phenyl-N-[(2R)-1-phenylbutan-2-yl]methanimine
CID 101228491
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
CID 10791234
diethyl (E)-2-(benzylideneamino)non-4-enedioate
CID 20563695
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-[1-(diethylamino)propylideneamino]-3-phenylpropanoate
CID 134875620
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate (CID 89206052) is ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate is CCOOC[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate?
The InChIKey is JVRFAFDSLCCXEA-WTSGLCRWSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-3-34-30(33)29(20-25-13-9-6-10-14-25)32-22-27-17-15-26(16-18-27)21-31-28(23-36-35-4-2)19-24-11-7-5-8-12-24/h5-18,21-22,28-29H,3-4,19-20,23H2,1-2H3/b31-21+,32-22+/t28-,29-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate?
ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate has a molecular weight of 486.61 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 89206052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).