(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid

C16H23F2NO2 — CID 122044654

IUPAC(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H23F2NO2/c1-3-4-5-15(16(20)21)19-11(2)6-7-12-8-9-13(17)10-14(12)18/h8-11,15,19H,3-7H2,1-2H3,(H,20,21)/t11?,15-/m0/s1
InChIKeyIEXLSVWMGGLSRO-MHTVFEQDSA-N
MW299.36 g/mol
LogP3.52
Rot. Bonds9

About (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid

(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid (PubChem CID 122044654) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
PubChem CID122044654
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H23F2NO2/c1-3-4-5-15(16(20)21)19-11(2)6-7-12-8-9-13(17)10-14(12)18/h8-11,15,19H,3-7H2,1-2H3,(H,20,21)/t11?,15-/m0/s1
InChIKeyIEXLSVWMGGLSRO-MHTVFEQDSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
(2S)-2-[4-(2-nitrophenyl)butan-2-ylamino]hexanoic acid
CID 122044756
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
CID 120537901
2-[1-(4-fluorophenyl)propan-2-ylamino]pentanoic acid
CID 83041949
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
2,4-difluoro-1-pentylbenzene
CID 20770613
4-(2,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 64664987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid (CID 122044654) is (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid is CCCC[C@H](NC(C)CCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid?
The InChIKey is IEXLSVWMGGLSRO-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-3-4-5-15(16(20)21)19-11(2)6-7-12-8-9-13(17)10-14(12)18/h8-11,15,19H,3-7H2,1-2H3,(H,20,21)/t11?,15-/m0/s1.
What are the key properties of (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid?
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid is sourced from PubChem (CID 122044654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).