methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)

C14H19F9N2O9S — CID 173322738

IUPACmethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3S.3C2HF3O2/c1-13-8(12)6(3-4-14-2)10-7(11)5-9;3*3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);3*(H,6,7)/t6-;;;/m0.../s1
InChIKeyXRVBZJYVAIDLJN-GSUNZCPGSA-N
MW562.36 g/mol
LogP1.26
Rot. Bonds6

About methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)

methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173322738) has the molecular formula C14H19F9N2O9S and a molecular weight of 562.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)
PubChem CID173322738
Molecular FormulaC14H19F9N2O9S
Molecular Weight562.36 g/mol
Exact Mass562.07
IUPAC Namemethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N2O3S.3C2HF3O2/c1-13-8(12)6(3-4-14-2)10-7(11)5-9;3*3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);3*(H,6,7)/t6-;;;/m0.../s1
InChIKeyXRVBZJYVAIDLJN-GSUNZCPGSA-N
XLogP1.26
TPSA193.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.36
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid) (CID 173322738) is methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid) is COC(=O)[C@H](CCSC)NC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XRVBZJYVAIDLJN-GSUNZCPGSA-N. The full InChI is InChI=1S/C8H16N2O3S.3C2HF3O2/c1-13-8(12)6(3-4-14-2)10-7(11)5-9;3*3-2(4,5)1(6)7/h6H,3-5,9H2,1-2H3,(H,10,11);3*(H,6,7)/t6-;;;/m0.../s1.
What are the key properties of methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid)?
methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 562.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).