methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

C13H23F3N2O5 — CID 86671346

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C2HF3O2/c1-6(2)8(12)10(14)13-9(7(3)4)11(15)16-5;3-2(4,5)1(6)7/h6-9H,12H2,1-5H3,(H,13,14);(H,6,7)/t8-,9-;/m0./s1
InChIKeyNYHOBCSJLMEBCW-OZZZDHQUSA-N
MW344.33 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 86671346) has the molecular formula C13H23F3N2O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID86671346
Molecular FormulaC13H23F3N2O5
Molecular Weight344.33 g/mol
Exact Mass344.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C2HF3O2/c1-6(2)8(12)10(14)13-9(7(3)4)11(15)16-5;3-2(4,5)1(6)7/h6-9H,12H2,1-5H3,(H,13,14);(H,6,7)/t8-,9-;/m0./s1
InChIKeyNYHOBCSJLMEBCW-OZZZDHQUSA-N
XLogP0.92
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

L-Valyl-L-valine
CID 107475
Glycyl-alanyl-valine
CID 129439
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
Glycine, L-alanyl-L-valyl-
CID 452666
2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 409682
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 103954779
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
Glycyl-glycyl-valine
CID 193555
Valyl-valyl-valine
CID 7020215
(2R)-2-(2-acetamidoacetamido)-3-methylbutanoic acid
CID 28215910
Ala-Gly-Val
CID 49864477

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 86671346) is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NYHOBCSJLMEBCW-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H22N2O3.C2HF3O2/c1-6(2)8(12)10(14)13-9(7(3)4)11(15)16-5;3-2(4,5)1(6)7/h6-9H,12H2,1-5H3,(H,13,14);(H,6,7)/t8-,9-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 344.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).