3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid

C8H13NO5 — CID 19773529

IUPAC3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
SMILESCCOC(=O)CC(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-8(13)5-6(10)9-4-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyYLXRMVNINVBHFU-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.47
Rot. Bonds6

About 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid

3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid (PubChem CID 19773529) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
PubChem CID19773529
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
SMILESCCOC(=O)CC(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-8(13)5-6(10)9-4-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyYLXRMVNINVBHFU-UHFFFAOYSA-N
XLogP-0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid (CID 19773529) is 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid is CCOC(=O)CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The InChIKey is YLXRMVNINVBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-2-14-8(13)5-6(10)9-4-3-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid is sourced from PubChem (CID 19773529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).