tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C20H32F7NO3 — CID 20837558

IUPACtridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-31-16(29)15(2)28-17(30)18(21,22)19(23,24)20(25,26)27/h15H,3-14H2,1-2H3,(H,28,30)/t15-/m0/s1
InChIKeyPAEFKRXZPPBZTI-HNNXBMFYSA-N
MW467.47 g/mol
LogP6.18
Rot. Bonds16

About tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 20837558) has the molecular formula C20H32F7NO3 and a molecular weight of 467.47 g/mol. Its IUPAC name is tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Nametridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID20837558
Molecular FormulaC20H32F7NO3
Molecular Weight467.47 g/mol
Exact Mass467.23
IUPAC Nametridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H32F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-31-16(29)15(2)28-17(30)18(21,22)19(23,24)20(25,26)27/h15H,3-14H2,1-2H3,(H,28,30)/t15-/m0/s1
InChIKeyPAEFKRXZPPBZTI-HNNXBMFYSA-N
XLogP6.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.18
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 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612

Frequently Asked Questions

What is the IUPAC name of tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 20837558) is tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is PAEFKRXZPPBZTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-31-16(29)15(2)28-17(30)18(21,22)19(23,24)20(25,26)27/h15H,3-14H2,1-2H3,(H,28,30)/t15-/m0/s1.
What are the key properties of tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 467.47 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 20837558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).