3-(ethenoxycarbonylamino)propanoic acid

C6H9NO4 — CID 59347156

IUPAC3-(ethenoxycarbonylamino)propanoic acid
SMILESC=COC(=O)NCCC(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h2H,1,3-4H2,(H,7,10)(H,8,9)
InChIKeyMEVLIJVLXBOGSQ-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.33
Rot. Bonds4

About 3-(ethenoxycarbonylamino)propanoic acid

3-(ethenoxycarbonylamino)propanoic acid (PubChem CID 59347156) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-(ethenoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(ethenoxycarbonylamino)propanoic acid
PubChem CID59347156
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-(ethenoxycarbonylamino)propanoic acid
SMILESC=COC(=O)NCCC(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h2H,1,3-4H2,(H,7,10)(H,8,9)
InChIKeyMEVLIJVLXBOGSQ-UHFFFAOYSA-N
XLogP0.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethenoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(ethenoxycarbonylamino)propanoic acid (CID 59347156) is 3-(ethenoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(ethenoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(ethenoxycarbonylamino)propanoic acid is C=COC(=O)NCCC(=O)O.
What is the InChIKey of 3-(ethenoxycarbonylamino)propanoic acid?
The InChIKey is MEVLIJVLXBOGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h2H,1,3-4H2,(H,7,10)(H,8,9).
What are the key properties of 3-(ethenoxycarbonylamino)propanoic acid?
3-(ethenoxycarbonylamino)propanoic acid has a molecular weight of 159.14 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59347156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).