(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid

C6H10F3N3O4 — CID 87489276

IUPAC(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C[C@H](N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7)/t2-;/m0./s1
InChIKeyJOVCCJITSZXQJZ-DKWTVANSSA-N
MW245.16 g/mol
LogP-1.69
Rot. Bonds3

About (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid

(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid (PubChem CID 87489276) has the molecular formula C6H10F3N3O4 and a molecular weight of 245.16 g/mol. Its IUPAC name is (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid
PubChem CID87489276
Molecular FormulaC6H10F3N3O4
Molecular Weight245.16 g/mol
Exact Mass245.06
IUPAC Name(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C[C@H](N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7)/t2-;/m0./s1
InChIKeyJOVCCJITSZXQJZ-DKWTVANSSA-N
XLogP-1.69
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N1,N1-dimethylsuccinamide trifluoroacetate
CID 86625690
(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87489166
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
2-Aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211725
3-Aminobutanamide;2,2,2-trifluoroacetic acid
CID 161812610
(2S)-2,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 172718025
(2S)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 172789092
[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino] 2,2,2-trifluoroacetate
CID 174898652
2-Aminobutanediamide;2,2,2-trifluoroacetic acid
CID 174898653
2-aminoacetic acid;(2S)-2-aminobutanediamide
CID 161201991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid (CID 87489276) is (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid is NC(=O)C[C@H](N)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is JOVCCJITSZXQJZ-DKWTVANSSA-N. The full InChI is InChI=1S/C4H9N3O2.C2HF3O2/c5-2(4(7)9)1-3(6)8;3-2(4,5)1(6)7/h2H,1,5H2,(H2,6,8)(H2,7,9);(H,6,7)/t2-;/m0./s1.
What are the key properties of (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid?
(2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 245.16 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87489276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).