2-acetamido-3-ethoxy-3-oxopropanoic acid

C7H11NO5 — CID 3276255

IUPAC2-acetamido-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyOQUXDKMVCGSMPI-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.86
Rot. Bonds4

About 2-acetamido-3-ethoxy-3-oxopropanoic acid

2-acetamido-3-ethoxy-3-oxopropanoic acid (PubChem CID 3276255) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-acetamido-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-ethoxy-3-oxopropanoic acid
PubChem CID3276255
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name2-acetamido-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyOQUXDKMVCGSMPI-UHFFFAOYSA-N
XLogP-0.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-ethoxy-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetylserine
CID 65249
Ala-Ser
CID 1549433
Acetamidomalonic acid diethyl ester
CID 14041
N-Acetyl-DL-serine
CID 352294
Diethyl formamidomalonate
CID 80617
(2S)-3-hydroxy-2-(2-methylpropanamido)propanoic acid
CID 29908573
D-alanyl-D-serine zwitterion
CID 1549438
dl-Alanyl-dl-serine
CID 96821
D-alanyl-D-serine
CID 1549439
AC-Ser(tbu)-OH
CID 7019612
ethyl N-acetyl-l-alaninate
CID 11805045
(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoic acid
CID 28378112

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-3-ethoxy-3-oxopropanoic acid (CID 3276255) is 2-acetamido-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-ethoxy-3-oxopropanoic acid?
The InChIKey is OQUXDKMVCGSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-3-ethoxy-3-oxopropanoic acid?
2-acetamido-3-ethoxy-3-oxopropanoic acid has a molecular weight of 189.17 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 3276255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).