(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C8H13F3N2O5 — CID 155973236

IUPAC(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-8(2)5(9)3-4(7)6(10)11;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,10,11);(H,6,7)/t4-;/m0./s1
InChIKeyLOZCHNLBYREUQI-WCCKRBBISA-N
MW274.19 g/mol
LogP-0.49
Rot. Bonds3

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

(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155973236) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155973236
Molecular FormulaC8H13F3N2O5
Molecular Weight274.19 g/mol
Exact Mass274.08
IUPAC Name(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-8(2)5(9)3-4(7)6(10)11;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,10,11);(H,6,7)/t4-;/m0./s1
InChIKeyLOZCHNLBYREUQI-WCCKRBBISA-N
XLogP-0.49
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 155973236) is (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CN(C)C(=O)C[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LOZCHNLBYREUQI-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12N2O3.C2HF3O2/c1-8(2)5(9)3-4(7)6(10)11;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,10,11);(H,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 274.19 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(dimethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155973236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).