acetic acid;acetyl 2-aminoacetate

C6H11NO5 — CID 88749105

IUPACacetic acid;acetyl 2-aminoacetate
SMILESCC(=O)O.CC(=O)OC(=O)CN
InChIInChI=1S/C4H7NO3.C2H4O2/c1-3(6)8-4(7)2-5;1-2(3)4/h2,5H2,1H3;1H3,(H,3,4)
InChIKeyNTNKKYWDAVRNJU-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.87
Rot. Bonds1

About acetic acid;acetyl 2-aminoacetate

acetic acid;acetyl 2-aminoacetate (PubChem CID 88749105) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is acetic acid;acetyl 2-aminoacetate.

Molecular Properties

Compound Nameacetic acid;acetyl 2-aminoacetate
PubChem CID88749105
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Nameacetic acid;acetyl 2-aminoacetate
SMILESCC(=O)O.CC(=O)OC(=O)CN
InChIInChI=1S/C4H7NO3.C2H4O2/c1-3(6)8-4(7)2-5;1-2(3)4/h2,5H2,1H3;1H3,(H,3,4)
InChIKeyNTNKKYWDAVRNJU-UHFFFAOYSA-N
XLogP-0.87
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2-aminoacetate
CID 13153876
acetic acid;(2-aminoacetyl) 2-aminoacetate
CID 174797660
acetic acid;ethyl 2-aminoacetate;hydrochloride
CID 172784195
(2-aminoacetyl)oxycarbonyl 2-aminoacetate
CID 57200330
bis(2-aminoacetyl) oxalate
CID 88769554
acetic acid;methanediamine
CID 162329452
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;cobalt
CID 88660334
acetyl propanoate;copper
CID 174868474
acetic acid;2-aminoacetic acid;azane
CID 175048501
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
sodium;diacetyl butanedioate;hydride
CID 173377512

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl 2-aminoacetate?
The IUPAC name of acetic acid;acetyl 2-aminoacetate (CID 88749105) is acetic acid;acetyl 2-aminoacetate.
What is the SMILES notation for acetic acid;acetyl 2-aminoacetate?
The canonical SMILES for acetic acid;acetyl 2-aminoacetate is CC(=O)O.CC(=O)OC(=O)CN.
What is the InChIKey of acetic acid;acetyl 2-aminoacetate?
The InChIKey is NTNKKYWDAVRNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3.C2H4O2/c1-3(6)8-4(7)2-5;1-2(3)4/h2,5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetyl 2-aminoacetate?
acetic acid;acetyl 2-aminoacetate has a molecular weight of 177.16 g/mol, XLogP of -0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl 2-aminoacetate is sourced from PubChem (CID 88749105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).