(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid

C8H14F3NO2 — CID 93416184

IUPAC(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid
SMILESCC(C)C[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-5(2)3-6(7(13)14)12-4-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyHSZXVGAYGQJYHE-LURJTMIESA-N
MW213.20 g/mol
LogP1.64
Rot. Bonds5

About (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid

(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid (PubChem CID 93416184) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid
PubChem CID93416184
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid
SMILESCC(C)C[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-5(2)3-6(7(13)14)12-4-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyHSZXVGAYGQJYHE-LURJTMIESA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid (CID 93416184) is (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid is CC(C)C[C@H](NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid?
The InChIKey is HSZXVGAYGQJYHE-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-5(2)3-6(7(13)14)12-4-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid?
(2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2,2,2-trifluoroethylamino)pentanoic acid is sourced from PubChem (CID 93416184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).