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

C20H21F2NO4 — CID 156775044

IUPACdibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate
SMILESN[C@](CCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C20H21F2NO4/c21-18(22)20(23,19(25)27-14-16-9-5-2-6-10-16)12-11-17(24)26-13-15-7-3-1-4-8-15/h1-10,18H,11-14,23H2/t20-/m0/s1
InChIKeyZOWQBYJKNGFEFG-FQEVSTJZSA-N
MW377.39 g/mol
LogP3.22
Rot. Bonds9

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

dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate (PubChem CID 156775044) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate
PubChem CID156775044
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Namedibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate
SMILESN[C@](CCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C20H21F2NO4/c21-18(22)20(23,19(25)27-14-16-9-5-2-6-10-16)12-11-17(24)26-13-15-7-3-1-4-8-15/h1-10,18H,11-14,23H2/t20-/m0/s1
InChIKeyZOWQBYJKNGFEFG-FQEVSTJZSA-N
XLogP3.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 199613
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CID 7009632
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CID 21696699
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CID 44511346
CID 44511346
CID 199614
CID 199614
CID 3037947
CID 3037947
CID 7019728
CID 7019728
CID 56777356
CID 56777356
CID 86280236
CID 86280236
CID 45268731
CID 45268731
CID 45271254
CID 45271254
CID 156775037
CID 156775037

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate?
The IUPAC name of dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate (CID 156775044) is dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate.
What is the SMILES notation for dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate?
The canonical SMILES for dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate is N[C@](CCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate?
The InChIKey is ZOWQBYJKNGFEFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-18(22)20(23,19(25)27-14-16-9-5-2-6-10-16)12-11-17(24)26-13-15-7-3-1-4-8-15/h1-10,18H,11-14,23H2/t20-/m0/s1.
What are the key properties of dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate?
dibenzyl (2R)-2-amino-2-(difluoromethyl)pentanedioate has a molecular weight of 377.39 g/mol, XLogP of 3.22, 9 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)pentanedioate is sourced from PubChem (CID 156775044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).