ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate

C33H38N2O6 — CID 59856323

IUPACethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H38N2O6/c1-3-40-32(37)10-7-23-41-29-18-13-27(14-19-29)24-30(35-31(36)20-15-25-8-5-4-6-9-25)33(38)34-22-21-26-11-16-28(39-2)17-12-26/h4-6,8-9,11-20,30H,3,7,10,21-24H2,1-2H3,(H,34,38)(H,35,36)/b20-15+/t30-/m0/s1
InChIKeySNVALPUTMHHZNI-SFZRXAIMSA-N
MW558.68 g/mol
LogP4.52
Rot. Bonds16

About ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate

ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate (PubChem CID 59856323) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate
PubChem CID59856323
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Nameethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H38N2O6/c1-3-40-32(37)10-7-23-41-29-18-13-27(14-19-29)24-30(35-31(36)20-15-25-8-5-4-6-9-25)33(38)34-22-21-26-11-16-28(39-2)17-12-26/h4-6,8-9,11-20,30H,3,7,10,21-24H2,1-2H3,(H,34,38)(H,35,36)/b20-15+/t30-/m0/s1
InChIKeySNVALPUTMHHZNI-SFZRXAIMSA-N
XLogP4.52
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate with MolForge

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-[(2S)-1-[2-(4-methoxyphenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24504234
N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
CID 75050400
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
CID 167034418
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate (CID 59856323) is ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C[C@H](NC(=O)/C=C/c2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate?
The InChIKey is SNVALPUTMHHZNI-SFZRXAIMSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-3-40-32(37)10-7-23-41-29-18-13-27(14-19-29)24-30(35-31(36)20-15-25-8-5-4-6-9-25)33(38)34-22-21-26-11-16-28(39-2)17-12-26/h4-6,8-9,11-20,30H,3,7,10,21-24H2,1-2H3,(H,34,38)(H,35,36)/b20-15+/t30-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate?
ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate has a molecular weight of 558.68 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate is sourced from PubChem (CID 59856323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).