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

C27H38F7NO3 — CID 91719469

IUPACtetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-38-23(36)22(20-21-17-14-13-15-18-21)35-24(37)25(28,29)26(30,31)27(32,33)34/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,35,37)
InChIKeyQWZVQXJJVOMLTI-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.79
Rot. Bonds19

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

tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (PubChem CID 91719469) has the molecular formula C27H38F7NO3 and a molecular weight of 557.59 g/mol. Its IUPAC name is tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
PubChem CID91719469
Molecular FormulaC27H38F7NO3
Molecular Weight557.59 g/mol
Exact Mass557.27
IUPAC Nametetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-38-23(36)22(20-21-17-14-13-15-18-21)35-24(37)25(28,29)26(30,31)27(32,33)34/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,35,37)
InChIKeyQWZVQXJJVOMLTI-UHFFFAOYSA-N
XLogP7.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.79
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 tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-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

heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The IUPAC name of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (CID 91719469) is tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.
What is the SMILES notation for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The canonical SMILES for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is CCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The InChIKey is QWZVQXJJVOMLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-38-23(36)22(20-21-17-14-13-15-18-21)35-24(37)25(28,29)26(30,31)27(32,33)34/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,35,37).
What are the key properties of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate has a molecular weight of 557.59 g/mol, XLogP of 7.79, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).