decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

C22H30F5NO3 — CID 91719459

IUPACdecyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H30F5NO3/c1-2-3-4-5-6-7-8-12-15-31-19(29)18(16-17-13-10-9-11-14-17)28-20(30)21(23,24)22(25,26)27/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,28,30)
InChIKeyUVEMRDVEVRJYRW-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.60
Rot. Bonds14

About decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (PubChem CID 91719459) has the molecular formula C22H30F5NO3 and a molecular weight of 451.48 g/mol. Its IUPAC name is decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namedecyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
PubChem CID91719459
Molecular FormulaC22H30F5NO3
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Namedecyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H30F5NO3/c1-2-3-4-5-6-7-8-12-15-31-19(29)18(16-17-13-10-9-11-14-17)28-20(30)21(23,24)22(25,26)27/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,28,30)
InChIKeyUVEMRDVEVRJYRW-UHFFFAOYSA-N
XLogP5.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.60
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 decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The IUPAC name of decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (CID 91719459) is decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The canonical SMILES for decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is CCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The InChIKey is UVEMRDVEVRJYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F5NO3/c1-2-3-4-5-6-7-8-12-15-31-19(29)18(16-17-13-10-9-11-14-17)28-20(30)21(23,24)22(25,26)27/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,28,30).
What are the key properties of decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate has a molecular weight of 451.48 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).