(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid

C7H12F3NO2 — CID 88661958

IUPAC(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(2)3-5(6(12)13)11-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyFRXLAPQHNLAWBM-YFKPBYRVSA-N
MW199.17 g/mol
LogP1.60
Rot. Bonds4

About (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid

(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid (PubChem CID 88661958) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid
PubChem CID88661958
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3NO2/c1-4(2)3-5(6(12)13)11-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyFRXLAPQHNLAWBM-YFKPBYRVSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-Methylleucine
CID 2777993
3-Methyl-2-(methylamino)pentanoic acid
CID 560437
5,5,5-Trifluoroleucine
CID 259832
N-Formylleucine
CID 9880216
N-Methylleucine, D-
CID 6951123
(4s)-5-Fluoro-L-Leucine
CID 15227560
N-Methyl-L-isoleucine
CID 5288628
2-Formamido-4-methylpentanoic acid
CID 100119
N-Methyl-dl-leucine
CID 567743
N-Methyl-L-norvaline
CID 7010353
(2S,3S)-2-amino-5,5,5-trifluoro-3-methylpentanoic acid
CID 87452334
2-Amino-3-(trifluoromethyl)pentanoic acid
CID 334510

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid (CID 88661958) is (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid is CC(C)C[C@H](NC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid?
The InChIKey is FRXLAPQHNLAWBM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4(2)3-5(6(12)13)11-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid?
(2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(trifluoromethylamino)pentanoic acid is sourced from PubChem (CID 88661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).