2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid

C20H28F2N2O2 — CID 11222339

IUPAC2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid
SMILESCCCCCC(/C=N/CCCC(N)(C(=O)O)C(F)F)=C\c1ccccc1
InChIInChI=1S/C20H28F2N2O2/c1-2-3-5-11-17(14-16-9-6-4-7-10-16)15-24-13-8-12-20(23,18(21)22)19(25)26/h4,6-7,9-10,14-15,18H,2-3,5,8,11-13,23H2,1H3,(H,25,26)/b17-14+,24-15+
InChIKeyULAMDFUYQQFTGV-RWOQWNJLSA-N
MW366.45 g/mol
LogP4.55
Rot. Bonds12

About 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid

2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid (PubChem CID 11222339) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid
PubChem CID11222339
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid
SMILESCCCCCC(/C=N/CCCC(N)(C(=O)O)C(F)F)=C\c1ccccc1
InChIInChI=1S/C20H28F2N2O2/c1-2-3-5-11-17(14-16-9-6-4-7-10-16)15-24-13-8-12-20(23,18(21)22)19(25)26/h4,6-7,9-10,14-15,18H,2-3,5,8,11-13,23H2,1H3,(H,25,26)/b17-14+,24-15+
InChIKeyULAMDFUYQQFTGV-RWOQWNJLSA-N
XLogP4.55
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.55
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

(NZ)-N-[(2E)-2-benzylideneheptylidene]hydroxylamine
CID 5356023
2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
CID 11155996
2-amino-2-(difluoromethyl)-5-[(4-methoxyphenyl)methylideneamino]pentanoic acid
CID 11460777
2-amino-2-(difluoromethyl)-5-(tetradecanoylamino)pentanoic acid
CID 22234735
4-amino-N-[(Z)-[(2E)-2-benzylideneheptylidene]amino]benzamide
CID 7955494
methyl N-[(E)-[(2E)-2-benzylideneheptylidene]amino]carbamate
CID 18206230
N-[(Z)-[(2E)-2-benzylideneheptylidene]amino]-2-(4-fluorophenyl)acetamide
CID 7428997
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-[(E)-[(E)-[(2Z)-2-benzylideneheptylidene]hydrazinylidene]methyl]phenol
CID 136678687
N-(2-benzylideneheptylideneamino)-2-hydroxybenzamide
CID 3110234
2-benzylideneicosanamide
CID 167436455
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid?
The IUPAC name of 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid (CID 11222339) is 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid.
What is the SMILES notation for 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid?
The canonical SMILES for 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid is CCCCCC(/C=N/CCCC(N)(C(=O)O)C(F)F)=C\c1ccccc1.
What is the InChIKey of 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid?
The InChIKey is ULAMDFUYQQFTGV-RWOQWNJLSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-2-3-5-11-17(14-16-9-6-4-7-10-16)15-24-13-8-12-20(23,18(21)22)19(25)26/h4,6-7,9-10,14-15,18H,2-3,5,8,11-13,23H2,1H3,(H,25,26)/b17-14+,24-15+.
What are the key properties of 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid?
2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid has a molecular weight of 366.45 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(2E)-2-benzylideneheptylidene]amino]-2-(difluoromethyl)pentanoic acid is sourced from PubChem (CID 11222339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).