(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid

C13H17F2NO2 — CID 124623073

IUPAC(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-3-12(13(17)18)16(4-2)8-9-10(14)6-5-7-11(9)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyZWFASWDLNVGCMS-LBPRGKRZSA-N
MW257.28 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid

(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 124623073) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid
PubChem CID124623073
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-3-12(13(17)18)16(4-2)8-9-10(14)6-5-7-11(9)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyZWFASWDLNVGCMS-LBPRGKRZSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid (CID 124623073) is (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid is CC[C@@H](C(=O)O)N(CC)Cc1c(F)cccc1F.
What is the InChIKey of (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is ZWFASWDLNVGCMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-12(13(17)18)16(4-2)8-9-10(14)6-5-7-11(9)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid?
(2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 124623073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).