(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C11H13F3N2O7 — CID 66980186

IUPAC(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(N)=O)[C@@H](C(=O)O)N1C(=O)CCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O5.C2HF3O2/c1-4(8(10)14)7(9(15)16)11-5(12)2-3-6(11)13;3-2(4,5)1(6)7/h4,7H,2-3H2,1H3,(H2,10,14)(H,15,16);(H,6,7)/t4?,7-;/m0./s1
InChIKeyLEXXEMOOIVQPLU-KNRDRBAASA-N
MW342.23 g/mol
LogP-0.66
Rot. Bonds4

About (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66980186) has the molecular formula C11H13F3N2O7 and a molecular weight of 342.23 g/mol. Its IUPAC name is (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66980186
Molecular FormulaC11H13F3N2O7
Molecular Weight342.23 g/mol
Exact Mass342.07
IUPAC Name(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(N)=O)[C@@H](C(=O)O)N1C(=O)CCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O5.C2HF3O2/c1-4(8(10)14)7(9(15)16)11-5(12)2-3-6(11)13;3-2(4,5)1(6)7/h4,7H,2-3H2,1H3,(H2,10,14)(H,15,16);(H,6,7)/t4?,7-;/m0./s1
InChIKeyLEXXEMOOIVQPLU-KNRDRBAASA-N
XLogP-0.66
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 66980186) is (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(C(N)=O)[C@@H](C(=O)O)N1C(=O)CCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LEXXEMOOIVQPLU-KNRDRBAASA-N. The full InChI is InChI=1S/C9H12N2O5.C2HF3O2/c1-4(8(10)14)7(9(15)16)11-5(12)2-3-6(11)13;3-2(4,5)1(6)7/h4,7H,2-3H2,1H3,(H2,10,14)(H,15,16);(H,6,7)/t4?,7-;/m0./s1.
What are the key properties of (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 342.23 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66980186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).