(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C6H9F3N2O5 — CID 172718025

IUPAC(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8N2O3.C2HF3O2/c5-2(4(8)9)1-3(6)7;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,7)(H,8,9);(H,6,7)/t2-;/m0./s1
InChIKeyGCYCCYRWKXQLDQ-DKWTVANSSA-N
MW246.14 g/mol
LogP-1.09
Rot. Bonds3

About (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172718025) has the molecular formula C6H9F3N2O5 and a molecular weight of 246.14 g/mol. Its IUPAC name is (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID172718025
Molecular FormulaC6H9F3N2O5
Molecular Weight246.14 g/mol
Exact Mass246.05
IUPAC Name(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8N2O3.C2HF3O2/c5-2(4(8)9)1-3(6)7;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,7)(H,8,9);(H,6,7)/t2-;/m0./s1
InChIKeyGCYCCYRWKXQLDQ-DKWTVANSSA-N
XLogP-1.09
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 172718025) is (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NC(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GCYCCYRWKXQLDQ-DKWTVANSSA-N. The full InChI is InChI=1S/C4H8N2O3.C2HF3O2/c5-2(4(8)9)1-3(6)7;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,7)(H,8,9);(H,6,7)/t2-;/m0./s1.
What are the key properties of (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 246.14 g/mol, XLogP of -1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172718025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).