butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate

C17H18F7NO3 — CID 86238647

IUPACbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F7NO3/c1-2-3-9-28-13(26)12(10-11-7-5-4-6-8-11)25-14(27)15(18,19)16(20,21)17(22,23)24/h4-8,12H,2-3,9-10H2,1H3,(H,25,27)
InChIKeyOCQYHUKFEDQUNZ-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.89
Rot. Bonds9

About butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate

butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (PubChem CID 86238647) has the molecular formula C17H18F7NO3 and a molecular weight of 417.32 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
PubChem CID86238647
Molecular FormulaC17H18F7NO3
Molecular Weight417.32 g/mol
Exact Mass417.12
IUPAC Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F7NO3/c1-2-3-9-28-13(26)12(10-11-7-5-4-6-8-11)25-14(27)15(18,19)16(20,21)17(22,23)24/h4-8,12H,2-3,9-10H2,1H3,(H,25,27)
InChIKeyOCQYHUKFEDQUNZ-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.89
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

N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
L-alanyl-L-phenylalanine
CID 96814
N-Acetyl-4-fluorophenylalanine
CID 2733295
N-oleoyl phenylalanine
CID 52922059
Leu-Phe zwitterion
CID 6992309
Sepiwhite
CID 10308702
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
N-Palmitoyl phenylalanine
CID 181534
Aspartame zwitterion
CID 6992066
(-)-N-Acetylphenylalanine
CID 101184

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (CID 86238647) is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.
What is the SMILES notation for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The canonical SMILES for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is CCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The InChIKey is OCQYHUKFEDQUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F7NO3/c1-2-3-9-28-13(26)12(10-11-7-5-4-6-8-11)25-14(27)15(18,19)16(20,21)17(22,23)24/h4-8,12H,2-3,9-10H2,1H3,(H,25,27).
What are the key properties of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate has a molecular weight of 417.32 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 86238647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).