(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C6H9F3N2O5 — CID 87489166

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

About (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87489166) has the molecular formula C6H9F3N2O5 and a molecular weight of 246.14 g/mol. Its IUPAC name is (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87489166
Molecular FormulaC6H9F3N2O5
Molecular Weight246.14 g/mol
Exact Mass246.05
IUPAC Name(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8N2O3.C2HF3O2/c5-2(4(6)9)1-3(7)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,9)(H,7,8);(H,6,7)/t2-;/m0./s1
InChIKeyOEQSCHLFNOHRNJ-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

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Related Compounds

Isoasparagine
CID 7015702
3,4-Diamino-4-oxobutanoic acid
CID 352913
(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 18635630
2,4-Diamino-3,3-difluoro-4-oxobutanoic acid
CID 322853
2-amino-3-fluorobutanedioic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 49796731
(2S)-2-aminobutanedioic acid;(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid
CID 49796732
(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid
CID 439914
(R)-3,4-Diamino-4-oxobutanoic acid
CID 6993155
3,3-Difluoro-L-asparagine
CID 54485182
(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid
CID 87489276
(2S)-2-amino-3-carbamoyl-4,4-difluorobutanoic acid
CID 87815166
2-Amino-3-carbamoyl-4,4-difluorobutanoic acid
CID 87815167

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 87489166) is (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NC(=O)[C@@H](N)CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OEQSCHLFNOHRNJ-DKWTVANSSA-N. The full InChI is InChI=1S/C4H8N2O3.C2HF3O2/c5-2(4(6)9)1-3(7)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,9)(H,7,8);(H,6,7)/t2-;/m0./s1.
What are the key properties of (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3,4-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 (3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).