methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid

C8H13F3N2O5 — CID 139251186

IUPACmethyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-11-6(10)2-3-8-5(9)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyKLJHZNLGDKLKGF-UHFFFAOYSA-N
MW274.19 g/mol
LogP-0.74
Rot. Bonds4

About methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid

methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 139251186) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.19 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID139251186
Molecular FormulaC8H13F3N2O5
Molecular Weight274.19 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O3.C2HF3O2/c1-11-6(10)2-3-8-5(9)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyKLJHZNLGDKLKGF-UHFFFAOYSA-N
XLogP-0.74
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid (CID 139251186) is methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)CCNC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KLJHZNLGDKLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3.C2HF3O2/c1-11-6(10)2-3-8-5(9)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid?
methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 274.19 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139251186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).