4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate

C32H37NO4 — CID 22956968

IUPAC4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3
InChIKeyAFKWNDHHZSTXFF-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.33
Rot. Bonds12

About 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate

4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate (PubChem CID 22956968) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate
PubChem CID22956968
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3
InChIKeyAFKWNDHHZSTXFF-UHFFFAOYSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
(S)-benzyl 4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428420
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Dibenzylamino-acetic acid benzyl ester
CID 4683020
dibenzyl (2S)-2-(2-methoxycarbonylaziridin-1-yl)butanedioate
CID 44405699
Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
Dibenzyl N,N-dibenzylglutamate
CID 10649290
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
Tert-butyl (3s,5s,6r)-3-allyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11058313
N-trityl-l-aspartate di-benzyl ester
CID 13856080
benzyl N,N-dibenzylisoleucinate
CID 14248329
1-Benzyl 4-(tert-butyl) benzyl-L-aspartate
CID 16069553

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate (CID 22956968) is 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate is C=CCC(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate?
The InChIKey is AFKWNDHHZSTXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate?
4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate has a molecular weight of 499.65 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 3-(dibenzylamino)-2-prop-2-enylbutanedioate is sourced from PubChem (CID 22956968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).