dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate

C19H19F2NO4 — CID 156775041

IUPACdibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
SMILESN[C@](CC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C19H19F2NO4/c20-17(21)19(22,18(24)26-13-15-9-5-2-6-10-15)11-16(23)25-12-14-7-3-1-4-8-14/h1-10,17H,11-13,22H2/t19-/m0/s1
InChIKeyKNKMHNCEYKQFBI-IBGZPJMESA-N
MW363.36 g/mol
LogP2.83
Rot. Bonds8

About dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate

dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate (PubChem CID 156775041) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
PubChem CID156775041
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Namedibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
SMILESN[C@](CC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C19H19F2NO4/c20-17(21)19(22,18(24)26-13-15-9-5-2-6-10-15)11-16(23)25-12-14-7-3-1-4-8-14/h1-10,17H,11-13,22H2/t19-/m0/s1
InChIKeyKNKMHNCEYKQFBI-IBGZPJMESA-N
XLogP2.83
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
dibenzyl 2-[diamino(hydroxy)methyl]butanedioate
CID 18914860

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate?
The IUPAC name of dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate (CID 156775041) is dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate?
The canonical SMILES for dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate is N[C@](CC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate?
The InChIKey is KNKMHNCEYKQFBI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19F2NO4/c20-17(21)19(22,18(24)26-13-15-9-5-2-6-10-15)11-16(23)25-12-14-7-3-1-4-8-14/h1-10,17H,11-13,22H2/t19-/m0/s1.
What are the key properties of dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate?
dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate has a molecular weight of 363.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate is sourced from PubChem (CID 156775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).