(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C8H12F3NO3 — CID 58651734

IUPAC(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESC[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(6(13)14)3-2-4-12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyJDJOBSLRUCCCNN-YFKPBYRVSA-N
MW227.18 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 58651734) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID58651734
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESC[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-5(6(13)14)3-2-4-12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyJDJOBSLRUCCCNN-YFKPBYRVSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 58651734) is (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is C[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is JDJOBSLRUCCCNN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(6(13)14)3-2-4-12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 58651734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).