(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C11H17F2NO5 — CID 106931642

IUPAC(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C11H17F2NO5/c1-11(2,3)19-7(15)5-4-6(10(17)18)14-9(16)8(12)13/h6,8H,4-5H2,1-3H3,(H,14,16)(H,17,18)/t6-/m1/s1
InChIKeyXORNIMIZPCETJK-ZCFIWIBFSA-N
MW281.25 g/mol
LogP0.94
Rot. Bonds6

About (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 106931642) has the molecular formula C11H17F2NO5 and a molecular weight of 281.25 g/mol. Its IUPAC name is (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID106931642
Molecular FormulaC11H17F2NO5
Molecular Weight281.25 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C11H17F2NO5/c1-11(2,3)19-7(15)5-4-6(10(17)18)14-9(16)8(12)13/h6,8H,4-5H2,1-3H3,(H,14,16)(H,17,18)/t6-/m1/s1
InChIKeyXORNIMIZPCETJK-ZCFIWIBFSA-N
XLogP0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 2724758
2-{[(Tert-butoxy)carbonyl]amino}pentanedioic acid
CID 433622
(S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018756
(2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993432
Boc-D-Glu-OMe
CID 7018752
(2R)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 7019046
(4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993444
(4R)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 7018746
(4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018754
Ac-Glu(OtBu)-OH
CID 7019606
(2S)-2-(2,2-dimethylpropanoylamino)pentanedioic acid
CID 9871934
N-(Perfluorobutanoyl)glutamic acid 1-ethyl ester
CID 138395061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 106931642) is (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC[C@@H](NC(=O)C(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is XORNIMIZPCETJK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H17F2NO5/c1-11(2,3)19-7(15)5-4-6(10(17)18)14-9(16)8(12)13/h6,8H,4-5H2,1-3H3,(H,14,16)(H,17,18)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 281.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-difluoroacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 106931642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).