3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid

C9H13NO5 — CID 89020147

IUPAC3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)NCCOC(=O)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-6(2)9(14)10-3-4-15-8(13)5-7(11)12/h1,3-5H2,2H3,(H,10,14)(H,11,12)
InChIKeyLCHXRZFMIDPDNK-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.30
Rot. Bonds6

About 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid

3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid (PubChem CID 89020147) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid
PubChem CID89020147
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)NCCOC(=O)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-6(2)9(14)10-3-4-15-8(13)5-7(11)12/h1,3-5H2,2H3,(H,10,14)(H,11,12)
InChIKeyLCHXRZFMIDPDNK-UHFFFAOYSA-N
XLogP-0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid (CID 89020147) is 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid is C=C(C)C(=O)NCCOC(=O)CC(=O)O.
What is the InChIKey of 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid?
The InChIKey is LCHXRZFMIDPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6(2)9(14)10-3-4-15-8(13)5-7(11)12/h1,3-5H2,2H3,(H,10,14)(H,11,12).
What are the key properties of 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid?
3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoylamino)ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 89020147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).