methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

C8H13F3N2O5 — CID 88813774

IUPACmethyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-4(7)6(10)8-3-5(9)11-2;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,8,10);(H,6,7)/t4-;/m0./s1
InChIKeyNOZMDQXRZSQKTE-WCCKRBBISA-N
MW274.19 g/mol
LogP-0.74
Rot. Bonds3

About methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 88813774) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.19 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID88813774
Molecular FormulaC8H13F3N2O5
Molecular Weight274.19 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CNC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-4(7)6(10)8-3-5(9)11-2;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,8,10);(H,6,7)/t4-;/m0./s1
InChIKeyNOZMDQXRZSQKTE-WCCKRBBISA-N
XLogP-0.74
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 88813774) is methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)CNC(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is NOZMDQXRZSQKTE-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12N2O3.C2HF3O2/c1-4(7)6(10)8-3-5(9)11-2;3-2(4,5)1(6)7/h4H,3,7H2,1-2H3,(H,8,10);(H,6,7)/t4-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 274.19 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-aminopropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88813774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).