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

C21H28F5NO3 — CID 91719458

IUPACnonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H28F5NO3/c1-2-3-4-5-6-7-11-14-30-18(28)17(15-16-12-9-8-10-13-16)27-19(29)20(22,23)21(24,25)26/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,27,29)
InChIKeySJYNVAKMXGSJME-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.21
Rot. Bonds13

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

nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (PubChem CID 91719458) has the molecular formula C21H28F5NO3 and a molecular weight of 437.45 g/mol. Its IUPAC name is nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namenonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
PubChem CID91719458
Molecular FormulaC21H28F5NO3
Molecular Weight437.45 g/mol
Exact Mass437.20
IUPAC Namenonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H28F5NO3/c1-2-3-4-5-6-7-11-14-30-18(28)17(15-16-12-9-8-10-13-16)27-19(29)20(22,23)21(24,25)26/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,27,29)
InChIKeySJYNVAKMXGSJME-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.21
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'}

Analyze nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The IUPAC name of nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (CID 91719458) is nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The canonical SMILES for nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is CCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The InChIKey is SJYNVAKMXGSJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F5NO3/c1-2-3-4-5-6-7-11-14-30-18(28)17(15-16-12-9-8-10-13-16)27-19(29)20(22,23)21(24,25)26/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,27,29).
What are the key properties of nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate has a molecular weight of 437.45 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).