2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid

C20H36F2N2O6 — CID 139451313

IUPAC2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid
SMILESCCCCCCCCCCC(=O)ON(CCCC(N)(C(=O)O)C(F)F)C(=O)OCC
InChIInChI=1S/C20H36F2N2O6/c1-3-5-6-7-8-9-10-11-13-16(25)30-24(19(28)29-4-2)15-12-14-20(23,17(21)22)18(26)27/h17H,3-15,23H2,1-2H3,(H,26,27)
InChIKeyXYZBXDUJOGGTKW-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.26
Rot. Bonds16

About 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid

2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid (PubChem CID 139451313) has the molecular formula C20H36F2N2O6 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid
PubChem CID139451313
Molecular FormulaC20H36F2N2O6
Molecular Weight438.51 g/mol
Exact Mass438.25
IUPAC Name2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid
SMILESCCCCCCCCCCC(=O)ON(CCCC(N)(C(=O)O)C(F)F)C(=O)OCC
InChIInChI=1S/C20H36F2N2O6/c1-3-5-6-7-8-9-10-11-13-16(25)30-24(19(28)29-4-2)15-12-14-20(23,17(21)22)18(26)27/h17H,3-15,23H2,1-2H3,(H,26,27)
InChIKeyXYZBXDUJOGGTKW-UHFFFAOYSA-N
XLogP4.26
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(difluoromethyl)-5-(tetradecanoylamino)pentanoic acid
CID 22234735
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
butyl(dodecanoyloxy)carbamic acid
CID 54414484
2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
CID 11155996
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;rhodium
CID 87383837
pentakis(ethyl octanoate);hexane
CID 173194775
acetic acid;ethyl octanoate
CID 173135916
ethyl decanoate;methanol
CID 161391102
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid (CID 139451313) is 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid is CCCCCCCCCCC(=O)ON(CCCC(N)(C(=O)O)C(F)F)C(=O)OCC.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid?
The InChIKey is XYZBXDUJOGGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2N2O6/c1-3-5-6-7-8-9-10-11-13-16(25)30-24(19(28)29-4-2)15-12-14-20(23,17(21)22)18(26)27/h17H,3-15,23H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid?
2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid has a molecular weight of 438.51 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid is sourced from PubChem (CID 139451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).