6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C17H19F3N2O5 — CID 142787581

IUPAC6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(=O)c1ccc(C(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C17H19F3N2O5/c1-10(23)11-5-7-12(8-6-11)14(24)21-9-3-2-4-13(15(25)26)22-16(27)17(18,19)20/h5-8,13H,2-4,9H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyGVCPBIKLAXEWSJ-UHFFFAOYSA-N
MW388.34 g/mol
LogP1.92
Rot. Bonds9

About 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 142787581) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID142787581
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(=O)c1ccc(C(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C17H19F3N2O5/c1-10(23)11-5-7-12(8-6-11)14(24)21-9-3-2-4-13(15(25)26)22-16(27)17(18,19)20/h5-8,13H,2-4,9H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyGVCPBIKLAXEWSJ-UHFFFAOYSA-N
XLogP1.92
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
3-[(4-acetylbenzoyl)amino]propylcarbamic acid
CID 130234189
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
(2S)-6-[[3,5-bis[(dimethylamino)methyl]benzoyl]amino]-2-(2,2-dimethylpropanoylamino)hexanoic acid
CID 101191520
4-tert-butyl-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934829
4-acetyl-N-(6-oxoheptyl)benzamide
CID 59029593
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 142787581) is 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CC(=O)c1ccc(C(=O)NCCCCC(NC(=O)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is GVCPBIKLAXEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-10(23)11-5-7-12(8-6-11)14(24)21-9-3-2-4-13(15(25)26)22-16(27)17(18,19)20/h5-8,13H,2-4,9H2,1H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 388.34 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 142787581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).