(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H16F3N3O5 — CID 87634833

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h7H,1-6,16H2,(H,17,22)/t7-/m0/s1
InChIKeyPALRODTYPYVXHN-ZETCQYMHSA-N
MW339.27 g/mol
LogP-0.23
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 87634833) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID87634833
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h7H,1-6,16H2,(H,17,22)/t7-/m0/s1
InChIKeyPALRODTYPYVXHN-ZETCQYMHSA-N
XLogP-0.23
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 87634833) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is PALRODTYPYVXHN-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h7H,1-6,16H2,(H,17,22)/t7-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 339.27 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 87634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).