l-Isoleucine, N-trifluoroacetyl-

C8H12F3NO3 — CID 328217

IUPAC3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCC(C)C(C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyXPCLFBDSELYLIK-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.30
Rot. Bonds4

About l-Isoleucine, N-trifluoroacetyl-

l-Isoleucine, N-trifluoroacetyl- (PubChem CID 328217) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Namel-Isoleucine, N-trifluoroacetyl-
PubChem CID328217
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCC(C)C(C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyXPCLFBDSELYLIK-UHFFFAOYSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity252

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Acetyl-L-leucine
CID 70912
N-Acetyl-D-leucine
CID 1241420
acetyl-DL-leucine
CID 1995
Ala-Ile
CID 7408079
N-Acetylisoleucine
CID 7036275
Ile-Leu
CID 7019083
glycyl-L-isoleucine
CID 88079
Glycylisoleucine
CID 259613
Leucyl-Isoleucine
CID 435718
Ile-Ile
CID 7010568
Isoleucylisoleucine
CID 13879965
Val-Ile
CID 7010532

Frequently Asked Questions

What is the IUPAC name of l-Isoleucine, N-trifluoroacetyl-?
The IUPAC name of l-Isoleucine, N-trifluoroacetyl- (CID 328217) is 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for l-Isoleucine, N-trifluoroacetyl-?
The canonical SMILES for l-Isoleucine, N-trifluoroacetyl- is CCC(C)C(C(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of l-Isoleucine, N-trifluoroacetyl-?
The InChIKey is XPCLFBDSELYLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of l-Isoleucine, N-trifluoroacetyl-?
l-Isoleucine, N-trifluoroacetyl- has a molecular weight of 227.18 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for l-Isoleucine, N-trifluoroacetyl- is sourced from PubChem (CID 328217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).