heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C25H44F5NO3 — CID 91735373

IUPACheptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-22(32)21(20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33)
InChIKeyFXXPUBXFMPUUJU-UHFFFAOYSA-N
MW501.62 g/mol
LogP7.74
Rot. Bonds20

About heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735373) has the molecular formula C25H44F5NO3 and a molecular weight of 501.62 g/mol. Its IUPAC name is heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameheptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735373
Molecular FormulaC25H44F5NO3
Molecular Weight501.62 g/mol
Exact Mass501.32
IUPAC Nameheptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-22(32)21(20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33)
InChIKeyFXXPUBXFMPUUJU-UHFFFAOYSA-N
XLogP7.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 57.74
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

pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699008
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 612622
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735373) is heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is FXXPUBXFMPUUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-22(32)21(20(2)3)31-23(33)24(26,27)25(28,29)30/h20-21H,4-19H2,1-3H3,(H,31,33).
What are the key properties of heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 501.62 g/mol, XLogP of 7.74, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).