nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C18H30F5NO3 — CID 91736787

IUPACnonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-27-15(25)14(12-13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26)
InChIKeyCWRUPTFVKHMSIA-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.01
Rot. Bonds13

About nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736787) has the molecular formula C18H30F5NO3 and a molecular weight of 403.43 g/mol. Its IUPAC name is nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namenonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736787
Molecular FormulaC18H30F5NO3
Molecular Weight403.43 g/mol
Exact Mass403.21
IUPAC Namenonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-27-15(25)14(12-13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26)
InChIKeyCWRUPTFVKHMSIA-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.01
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

hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate
CID 11949307
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
Methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628340
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Valine, n-heptafluorobutyryl-, isobutyl ester
CID 13743568
l-Leucine, n-heptafluorobutyryl-, isobutyl ester
CID 13743571
l-Isoleucine, n-pentafluoropropionyl-, propyl ester
CID 13783250
l-Leucine, n-pentafluoropropionyl-, propyl ester
CID 13783252
L-Leucine, N-(trifluoroacetyl)-, butyl ester
CID 13783315

Frequently Asked Questions

What is the IUPAC name of nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736787) is nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is CWRUPTFVKHMSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-27-15(25)14(12-13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26).
What are the key properties of nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 403.43 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).