l-Leucine, n-pentafluoropropionyl-, butyl ester

C13H20F5NO3 — CID 85984509

IUPACbutyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(C(F)(F)F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-4-5-6-22-10(20)9(7-8(2)3)19-11(21)12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,21)
InChIKeyVTKRPSTXBNEJRS-UHFFFAOYSA-N
MW333.29 g/mol
LogP4.20
Rot. Bonds9

About l-Leucine, n-pentafluoropropionyl-, butyl ester

l-Leucine, n-pentafluoropropionyl-, butyl ester (PubChem CID 85984509) has the molecular formula C13H20F5NO3 and a molecular weight of 333.29 g/mol. Its IUPAC name is butyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namel-Leucine, n-pentafluoropropionyl-, butyl ester
PubChem CID85984509
Molecular FormulaC13H20F5NO3
Molecular Weight333.29 g/mol
Exact Mass333.14
IUPAC Namebutyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(C(F)(F)F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-4-5-6-22-10(20)9(7-8(2)3)19-11(21)12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,21)
InChIKeyVTKRPSTXBNEJRS-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
Methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate
CID 13751931
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
n-(Trifluoroacetyl)leucine
CID 287221
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
Ctk4C4913
CID 10656890
(2S,4R)-2-[(tert-Butyloxycarbonyl)amino]-4-(trifluoromethyl)pentanoic acid methyl ester
CID 11130321
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703

Frequently Asked Questions

What is the IUPAC name of l-Leucine, n-pentafluoropropionyl-, butyl ester?
The IUPAC name of l-Leucine, n-pentafluoropropionyl-, butyl ester (CID 85984509) is butyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for l-Leucine, n-pentafluoropropionyl-, butyl ester?
The canonical SMILES for l-Leucine, n-pentafluoropropionyl-, butyl ester is CCCCOC(=O)C(CC(C)C)NC(=O)C(C(F)(F)F)(F)F.
What is the InChIKey of l-Leucine, n-pentafluoropropionyl-, butyl ester?
The InChIKey is VTKRPSTXBNEJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-4-5-6-22-10(20)9(7-8(2)3)19-11(21)12(14,15)13(16,17)18/h8-9H,4-7H2,1-3H3,(H,19,21).
What are the key properties of l-Leucine, n-pentafluoropropionyl-, butyl ester?
l-Leucine, n-pentafluoropropionyl-, butyl ester has a molecular weight of 333.29 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for l-Leucine, n-pentafluoropropionyl-, butyl ester is sourced from PubChem (CID 85984509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).