prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid

C9H13F3N2O5 — CID 87433976

IUPACprop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC(=O)CNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O3.C2HF3O2/c1-2-3-12-7(11)5-9-6(10)4-8;3-2(4,5)1(6)7/h2H,1,3-5,8H2,(H,9,10);(H,6,7)
InChIKeyCNENTYXEGPHOFR-UHFFFAOYSA-N
MW286.21 g/mol
LogP-0.58
Rot. Bonds5

About prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid

prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 87433976) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID87433976
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Nameprop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC(=O)CNC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O3.C2HF3O2/c1-2-3-12-7(11)5-9-6(10)4-8;3-2(4,5)1(6)7/h2H,1,3-5,8H2,(H,9,10);(H,6,7)
InChIKeyCNENTYXEGPHOFR-UHFFFAOYSA-N
XLogP-0.58
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid (CID 87433976) is prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid is C=CCOC(=O)CNC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is CNENTYXEGPHOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3.C2HF3O2/c1-2-3-12-7(11)5-9-6(10)4-8;3-2(4,5)1(6)7/h2H,1,3-5,8H2,(H,9,10);(H,6,7).
What are the key properties of prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid?
prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 286.21 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-aminoacetyl)amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).