(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid

C13H17F2NO2 — CID 69141763

IUPAC(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid
SMILESCCC[C@H](NCCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-2-4-11(13(17)18)16-8-7-9-5-3-6-10(14)12(9)15/h3,5-6,11,16H,2,4,7-8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyPEXUCWXKLXTVNU-NSHDSACASA-N
MW257.28 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid

(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid (PubChem CID 69141763) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid
PubChem CID69141763
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid
SMILESCCC[C@H](NCCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-2-4-11(13(17)18)16-8-7-9-5-3-6-10(14)12(9)15/h3,5-6,11,16H,2,4,7-8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyPEXUCWXKLXTVNU-NSHDSACASA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid (CID 69141763) is (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid is CCC[C@H](NCCc1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid?
The InChIKey is PEXUCWXKLXTVNU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-4-11(13(17)18)16-8-7-9-5-3-6-10(14)12(9)15/h3,5-6,11,16H,2,4,7-8H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid?
(2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid is sourced from PubChem (CID 69141763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).