(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid

C10H9F2NO3 — CID 106702770

IUPAC(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
SMILESN[C@H](CC(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C10H9F2NO3/c11-5-2-1-3-6(12)9(5)8(14)4-7(13)10(15)16/h1-3,7H,4,13H2,(H,15,16)/t7-/m1/s1
InChIKeyHIHLSAFRZYZOSJ-SSDOTTSWSA-N
MW229.18 g/mol
LogP0.95
Rot. Bonds4

About (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid

(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid (PubChem CID 106702770) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
PubChem CID106702770
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
SMILESN[C@H](CC(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C10H9F2NO3/c11-5-2-1-3-6(12)9(5)8(14)4-7(13)10(15)16/h1-3,7H,4,13H2,(H,15,16)/t7-/m1/s1
InChIKeyHIHLSAFRZYZOSJ-SSDOTTSWSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2,6-difluorophenyl)butan-1-one
CID 81462317
4-amino-1-(2,6-difluorophenyl)-3-methylbutan-1-one
CID 116596554
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
2-amino-3-(2,6-difluorophenoxy)propanoic acid
CID 81269565
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
3-(aminomethyl)-1-(2,6-difluorophenyl)-5-methylhexan-1-one
CID 116576864
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid
CID 172697972
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
2-amino-1-(2,6-difluorophenyl)-3-phenylpropan-1-one
CID 116552464
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
CID 55270399
(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid
CID 18656063

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid (CID 106702770) is (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid is N[C@H](CC(=O)c1c(F)cccc1F)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
The InChIKey is HIHLSAFRZYZOSJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9F2NO3/c11-5-2-1-3-6(12)9(5)8(14)4-7(13)10(15)16/h1-3,7H,4,13H2,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid?
(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid has a molecular weight of 229.18 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 106702770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).