decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

C19H30F7NO3S — CID 91740138

IUPACdecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3S/c1-3-4-5-6-7-8-9-10-12-30-15(28)14(11-13-31-2)27-16(29)17(20,21)18(22,23)19(24,25)26/h14H,3-13H2,1-2H3,(H,27,29)
InChIKeyHKVIGMQBIBQLFG-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.74
Rot. Bonds16

About decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate

decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 91740138) has the molecular formula C19H30F7NO3S and a molecular weight of 485.51 g/mol. Its IUPAC name is decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namedecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID91740138
Molecular FormulaC19H30F7NO3S
Molecular Weight485.51 g/mol
Exact Mass485.18
IUPAC Namedecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3S/c1-3-4-5-6-7-8-9-10-12-30-15(28)14(11-13-31-2)27-16(29)17(20,21)18(22,23)19(24,25)26/h14H,3-13H2,1-2H3,(H,27,29)
InChIKeyHKVIGMQBIBQLFG-UHFFFAOYSA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-[[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 91745226
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
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
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790

Frequently Asked Questions

What is the IUPAC name of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 91740138) is decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCCCCCCCCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is HKVIGMQBIBQLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F7NO3S/c1-3-4-5-6-7-8-9-10-12-30-15(28)14(11-13-31-2)27-16(29)17(20,21)18(22,23)19(24,25)26/h14H,3-13H2,1-2H3,(H,27,29).
What are the key properties of decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 485.51 g/mol, XLogP of 5.74, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91740138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).