[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

C15H26F6N2O6S — CID 11016253

IUPAC[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCOC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CCSC)C(C)C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H24N2O2S.2C2HF3O2/c1-8(2)10(11(14)15-3)13-7-9(12)5-6-16-4;2*3-2(4,5)1(6)7/h8-10,13H,5-7,12H2,1-4H3;2*(H,6,7)/t9-,10-;;/m0../s1
InChIKeyAVSHKZYBUZWKBK-BZDVOYDHSA-N
MW476.44 g/mol
LogP-2.29
Rot. Bonds8

About [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)

[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 11016253) has the molecular formula C15H26F6N2O6S and a molecular weight of 476.44 g/mol. Its IUPAC name is [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID11016253
Molecular FormulaC15H26F6N2O6S
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCOC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CCSC)C(C)C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H24N2O2S.2C2HF3O2/c1-8(2)10(11(14)15-3)13-7-9(12)5-6-16-4;2*3-2(4,5)1(6)7/h8-10,13H,5-7,12H2,1-4H3;2*(H,6,7)/t9-,10-;;/m0../s1
InChIKeyAVSHKZYBUZWKBK-BZDVOYDHSA-N
XLogP-2.29
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) with MolForge

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

Launch Full Analysis

Related Compounds

l-Methionyl-l-methionine, n-heptafluorobutyryl-, butyl ester
CID 91694304
l-Methionyl-l-methionine, n-pentafluoropropionyl-, isohexyl ester
CID 91740559
l-Methionyl-l-methionine, n-pentafluoropropionyl-, ethyl ester
CID 91744298
l-Methionyl-l-methionine, n-pentafluoropropionyl-, propyl ester
CID 91744603
l-Methionyl-l-methionine, n-pentafluoropropionyl-, isobutyl ester
CID 91744882
l-Methionyl-l-methionine, n-pentafluoropropionyl-, butyl ester
CID 91744883
l-Methionyl-l-methionine, n-heptafluorobutyryl-, ethyl ester
CID 91745226
l-Methionyl-l-methionine, n-heptafluorobutyryl-, propyl ester
CID 91745414
Methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
CID 88756073
H-Leu-Met-OMe.TFA
CID 88756075
methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)
CID 173322738
Methyl 4-methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997986

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) (CID 11016253) is [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is COC(=O)[C@@H]([NH2+]C[C@@H]([NH3+])CCSC)C(C)C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is AVSHKZYBUZWKBK-BZDVOYDHSA-N. The full InChI is InChI=1S/C11H24N2O2S.2C2HF3O2/c1-8(2)10(11(14)15-3)13-7-9(12)5-6-16-4;2*3-2(4,5)1(6)7/h8-10,13H,5-7,12H2,1-4H3;2*(H,6,7)/t9-,10-;;/m0../s1.
What are the key properties of [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)?
[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 476.44 g/mol, XLogP of -2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 11016253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).