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

Name: Methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₃F₃N₂O₅ — CID 139251186

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID	139251186
Molecular Formula	C₈H₁₃F₃N₂O₅
Molecular Weight	274.19 g/mol
Exact Mass	274.08
IUPAC Name	methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
SMILES	COC(=O)CCNC(=O)CN.O=C(O)C(F)(F)F
InChI	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)
InChIKey	KLJHZNLGDKLKGF-UHFFFAOYSA-N
XLogP	-0.74
TPSA	118.72 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.19
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 139251186 — identifiers, structure, computed properties (public domain)

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