pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C14H22F5NO3 — CID 91736792

IUPACpentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C14H22F5NO3/c1-4-6-7-8-23-11(21)10(9(3)5-2)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyVRYLXQBYWUKEGJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.45
Rot. Bonds9

About pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736792) has the molecular formula C14H22F5NO3 and a molecular weight of 347.32 g/mol. Its IUPAC name is pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namepentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736792
Molecular FormulaC14H22F5NO3
Molecular Weight347.32 g/mol
Exact Mass347.15
IUPAC Namepentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C14H22F5NO3/c1-4-6-7-8-23-11(21)10(9(3)5-2)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyVRYLXQBYWUKEGJ-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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 pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736792) is pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is VRYLXQBYWUKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO3/c1-4-6-7-8-23-11(21)10(9(3)5-2)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22).
What are the key properties of pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 347.32 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).