(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione

C12H18F3N3O6 — CID 157230065

IUPAC(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H13F3N2O3.C4H5NO3/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;6-3-1-2-4(7)5(3)8/h5H,1-4,12H2,(H,13,16)(H,14,15);8H,1-2H2/t5-;/m0./s1
InChIKeyATZPQYJLXULAFM-JEDNCBNOSA-N
MW357.29 g/mol
LogP-0.23
Rot. Bonds6

About (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione

(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 157230065) has the molecular formula C12H18F3N3O6 and a molecular weight of 357.29 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID157230065
Molecular FormulaC12H18F3N3O6
Molecular Weight357.29 g/mol
Exact Mass357.11
IUPAC Name(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O
InChIInChI=1S/C8H13F3N2O3.C4H5NO3/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;6-3-1-2-4(7)5(3)8/h5H,1-4,12H2,(H,13,16)(H,14,15);8H,1-2H2/t5-;/m0./s1
InChIKeyATZPQYJLXULAFM-JEDNCBNOSA-N
XLogP-0.23
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione (CID 157230065) is (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione is NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C1CCC(=O)N1O.
What is the InChIKey of (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is ATZPQYJLXULAFM-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H13F3N2O3.C4H5NO3/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;6-3-1-2-4(7)5(3)8/h5H,1-4,12H2,(H,13,16)(H,14,15);8H,1-2H2/t5-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 357.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 157230065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).