acetyl 2-aminoacetate

C4H7NO3 — CID 13153876

IUPACacetyl 2-aminoacetate
SMILESCC(=O)OC(=O)CN
InChIInChI=1S/C4H7NO3/c1-3(6)8-4(7)2-5/h2,5H2,1H3
InChIKeyLPQVLIUFLWUMHG-UHFFFAOYSA-N
MW117.10 g/mol
LogP-0.97
Rot. Bonds1

About acetyl 2-aminoacetate

acetyl 2-aminoacetate (PubChem CID 13153876) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is acetyl 2-aminoacetate.

Molecular Properties

Compound Nameacetyl 2-aminoacetate
PubChem CID13153876
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Nameacetyl 2-aminoacetate
SMILESCC(=O)OC(=O)CN
InChIInChI=1S/C4H7NO3/c1-3(6)8-4(7)2-5/h2,5H2,1H3
InChIKeyLPQVLIUFLWUMHG-UHFFFAOYSA-N
XLogP-0.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;acetyl 2-aminoacetate
CID 88749105
acetic acid;(2-aminoacetyl) 2-aminoacetate
CID 174797660
(2-aminoacetyl)oxycarbonyl 2-aminoacetate
CID 57200330
bis(2-aminoacetyl) oxalate
CID 88769554
acetyl propanoate;copper
CID 174868474
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;cobalt
CID 88660334
sodium;diacetyl butanedioate;hydride
CID 173377512
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
(2-acetyloxy-2-oxoethyl) propanoate
CID 57195909
acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
CID 158232955
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288

Frequently Asked Questions

What is the IUPAC name of acetyl 2-aminoacetate?
The IUPAC name of acetyl 2-aminoacetate (CID 13153876) is acetyl 2-aminoacetate.
What is the SMILES notation for acetyl 2-aminoacetate?
The canonical SMILES for acetyl 2-aminoacetate is CC(=O)OC(=O)CN.
What is the InChIKey of acetyl 2-aminoacetate?
The InChIKey is LPQVLIUFLWUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-3(6)8-4(7)2-5/h2,5H2,1H3.
What are the key properties of acetyl 2-aminoacetate?
acetyl 2-aminoacetate has a molecular weight of 117.10 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-aminoacetate is sourced from PubChem (CID 13153876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).