2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid

C24H43F5N2O2 — CID 11155996

IUPAC2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC/C(=N\CCCC(N)(C(=O)O)C(F)F)C(F)(F)F
InChIInChI=1S/C24H43F5N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24(27,28)29)31-19-16-18-23(30,21(25)26)22(32)33/h21H,2-19,30H2,1H3,(H,32,33)/b31-20+
InChIKeyBFHYITOAIKZVGO-AJBULDERSA-N
MW486.61 g/mol
LogP7.69
Rot. Bonds21

About 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid

2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid (PubChem CID 11155996) has the molecular formula C24H43F5N2O2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
PubChem CID11155996
Molecular FormulaC24H43F5N2O2
Molecular Weight486.61 g/mol
Exact Mass486.32
IUPAC Name2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC/C(=N\CCCC(N)(C(=O)O)C(F)F)C(F)(F)F
InChIInChI=1S/C24H43F5N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24(27,28)29)31-19-16-18-23(30,21(25)26)22(32)33/h21H,2-19,30H2,1H3,(H,32,33)/b31-20+
InChIKeyBFHYITOAIKZVGO-AJBULDERSA-N
XLogP7.69
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(difluoromethyl)-5-(tetradecanoylamino)pentanoic acid
CID 22234735
2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid
CID 11222339
2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid
CID 139451313
2-amino-2-(difluoromethyl)-5-[(2-heptylcyclopentylidene)amino]pentanoic acid
CID 11279441
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
2-amino-2-(difluoromethyl)-5-(2-propylpentanoylamino)pentanoic acid;hydrochloride
CID 162377034
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid (CID 11155996) is 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid is CCCCCCCCCCCCCCCC/C(=N\CCCC(N)(C(=O)O)C(F)F)C(F)(F)F.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid?
The InChIKey is BFHYITOAIKZVGO-AJBULDERSA-N. The full InChI is InChI=1S/C24H43F5N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24(27,28)29)31-19-16-18-23(30,21(25)26)22(32)33/h21H,2-19,30H2,1H3,(H,32,33)/b31-20+.
What are the key properties of 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid?
2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid has a molecular weight of 486.61 g/mol, XLogP of 7.69, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid is sourced from PubChem (CID 11155996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).