propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate

C13H18F7NO3 — CID 6421031

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C13H18F7NO3/c1-4-6-24-9(22)8(7(3)5-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23)
InChIKeyDUFVIJNGFUKOEC-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.30
Rot. Bonds8

About propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (PubChem CID 6421031) has the molecular formula C13H18F7NO3 and a molecular weight of 369.28 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
PubChem CID6421031
Molecular FormulaC13H18F7NO3
Molecular Weight369.28 g/mol
Exact Mass369.12
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C13H18F7NO3/c1-4-6-24-9(22)8(7(3)5-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23)
InChIKeyDUFVIJNGFUKOEC-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
l-Isoleucine, N-trifluoroacetyl-
CID 328217
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
DL-Leucine, N-acetyl-, methyl ester
CID 559809
AC-Ile-ome
CID 7021425

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (CID 6421031) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is CCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The InChIKey is DUFVIJNGFUKOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3/c1-4-6-24-9(22)8(7(3)5-2)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate has a molecular weight of 369.28 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is sourced from PubChem (CID 6421031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).