dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate

C28H37NO4 — CID 70444887

IUPACdibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
SMILESCC(C)(C)C(C=CC(N)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO4/c1-26(2,3)23(27(4,5)6)17-18-28(29,24(30)32-19-21-13-9-7-10-14-21)25(31)33-20-22-15-11-8-12-16-22/h7-18,23H,19-20,29H2,1-6H3
InChIKeyYQBMILGZLSUUAO-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.44
Rot. Bonds8

About dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate

dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate (PubChem CID 70444887) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
PubChem CID70444887
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Namedibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate
SMILESCC(C)(C)C(C=CC(N)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO4/c1-26(2,3)23(27(4,5)6)17-18-28(29,24(30)32-19-21-13-9-7-10-14-21)25(31)33-20-22-15-11-8-12-16-22/h7-18,23H,19-20,29H2,1-6H3
InChIKeyYQBMILGZLSUUAO-UHFFFAOYSA-N
XLogP5.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl 2-amino-2-(3-phenylprop-1-enyl)propanedioate
CID 57362542
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate?
The IUPAC name of dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate (CID 70444887) is dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate.
What is the SMILES notation for dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate?
The canonical SMILES for dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate is CC(C)(C)C(C=CC(N)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate?
The InChIKey is YQBMILGZLSUUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-26(2,3)23(27(4,5)6)17-18-28(29,24(30)32-19-21-13-9-7-10-14-21)25(31)33-20-22-15-11-8-12-16-22/h7-18,23H,19-20,29H2,1-6H3.
What are the key properties of dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate?
dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate has a molecular weight of 451.61 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-amino-2-(3-tert-butyl-4,4-dimethylpent-1-enyl)propanedioate is sourced from PubChem (CID 70444887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).