2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid

C12H17F3N2O6 — CID 88966323

IUPAC2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H17F3N2O6/c13-12(14,15)11(23)16-5-3-1-2-4-8(18)17-7(10(21)22)6-9(19)20/h7H,1-6H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)
InChIKeyDXYMKGOWWDHHLL-UHFFFAOYSA-N
MW342.27 g/mol
LogP0.27
Rot. Bonds10

About 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid

2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid (PubChem CID 88966323) has the molecular formula C12H17F3N2O6 and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
PubChem CID88966323
Molecular FormulaC12H17F3N2O6
Molecular Weight342.27 g/mol
Exact Mass342.10
IUPAC Name2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H17F3N2O6/c13-12(14,15)11(23)16-5-3-1-2-4-8(18)17-7(10(21)22)6-9(19)20/h7H,1-6H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)
InChIKeyDXYMKGOWWDHHLL-UHFFFAOYSA-N
XLogP0.27
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
CID 63307113
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
CID 89058879
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
2-[(11-hydroxy-10-methyldodecanoyl)amino]butanedioic acid
CID 171159696
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid?
The IUPAC name of 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid (CID 88966323) is 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid.
What is the SMILES notation for 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid?
The canonical SMILES for 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid is O=C(O)CC(NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid?
The InChIKey is DXYMKGOWWDHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O6/c13-12(14,15)11(23)16-5-3-1-2-4-8(18)17-7(10(21)22)6-9(19)20/h7H,1-6H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid?
2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid has a molecular weight of 342.27 g/mol, XLogP of 0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid is sourced from PubChem (CID 88966323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).