[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate

C6H8F3N3O4 — CID 174898652

IUPAC[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESNC(=O)C[C@H](NOC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C6H8F3N3O4/c7-6(8,9)5(15)16-12-2(4(11)14)1-3(10)13/h2,12H,1H2,(H2,10,13)(H2,11,14)/t2-/m0/s1
InChIKeyXZGPPVUDESRTMB-REOHCLBHSA-N
MW243.14 g/mol
LogP-1.67
Rot. Bonds5

About [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate

[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 174898652) has the molecular formula C6H8F3N3O4 and a molecular weight of 243.14 g/mol. Its IUPAC name is [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate
PubChem CID174898652
Molecular FormulaC6H8F3N3O4
Molecular Weight243.14 g/mol
Exact Mass243.05
IUPAC Name[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate
SMILESNC(=O)C[C@H](NOC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C6H8F3N3O4/c7-6(8,9)5(15)16-12-2(4(11)14)1-3(10)13/h2,12H,1H2,(H2,10,13)(H2,11,14)/t2-/m0/s1
InChIKeyXZGPPVUDESRTMB-REOHCLBHSA-N
XLogP-1.67
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate (CID 174898652) is [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate is NC(=O)C[C@H](NOC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is XZGPPVUDESRTMB-REOHCLBHSA-N. The full InChI is InChI=1S/C6H8F3N3O4/c7-6(8,9)5(15)16-12-2(4(11)14)1-3(10)13/h2,12H,1H2,(H2,10,13)(H2,11,14)/t2-/m0/s1.
What are the key properties of [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate?
[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 243.14 g/mol, XLogP of -1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174898652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).