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

C30H44F7NO3 — CID 91719472

IUPACheptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H44F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41-26(39)25(23-24-20-17-16-18-21-24)38-27(40)28(31,32)29(33,34)30(35,36)37/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,38,40)
InChIKeyPPJKZUYNOPPALL-UHFFFAOYSA-N
MW599.67 g/mol
LogP8.96
Rot. Bonds22

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

heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (PubChem CID 91719472) has the molecular formula C30H44F7NO3 and a molecular weight of 599.67 g/mol. Its IUPAC name is heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameheptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
PubChem CID91719472
Molecular FormulaC30H44F7NO3
Molecular Weight599.67 g/mol
Exact Mass599.32
IUPAC Nameheptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H44F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41-26(39)25(23-24-20-17-16-18-21-24)38-27(40)28(31,32)29(33,34)30(35,36)37/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,38,40)
InChIKeyPPJKZUYNOPPALL-UHFFFAOYSA-N
XLogP8.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 58.96
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

tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
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 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The IUPAC name of heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (CID 91719472) is heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.
What is the SMILES notation for heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The canonical SMILES for heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is CCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The InChIKey is PPJKZUYNOPPALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-41-26(39)25(23-24-20-17-16-18-21-24)38-27(40)28(31,32)29(33,34)30(35,36)37/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,38,40).
What are the key properties of heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate has a molecular weight of 599.67 g/mol, XLogP of 8.96, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).