benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate

C21H23NO4 — CID 67667130

IUPACbenzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate
SMILESCCOC(=CN)C(=O)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-19(14-22)20(23)18(13-16-9-5-3-6-10-16)21(24)26-15-17-11-7-4-8-12-17/h3-12,14,18H,2,13,15,22H2,1H3
InChIKeyISVKSPYYFSCBCY-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.99
Rot. Bonds9

About benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate

benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate (PubChem CID 67667130) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate
PubChem CID67667130
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate
SMILESCCOC(=CN)C(=O)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-19(14-22)20(23)18(13-16-9-5-3-6-10-16)21(24)26-15-17-11-7-4-8-12-17/h3-12,14,18H,2,13,15,22H2,1H3
InChIKeyISVKSPYYFSCBCY-UHFFFAOYSA-N
XLogP2.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
CID 15631241

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate?
The IUPAC name of benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate (CID 67667130) is benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate.
What is the SMILES notation for benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate?
The canonical SMILES for benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate is CCOC(=CN)C(=O)C(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate?
The InChIKey is ISVKSPYYFSCBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-19(14-22)20(23)18(13-16-9-5-3-6-10-16)21(24)26-15-17-11-7-4-8-12-17/h3-12,14,18H,2,13,15,22H2,1H3.
What are the key properties of benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate?
benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate has a molecular weight of 353.42 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate is sourced from PubChem (CID 67667130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).