2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid

C9H13NO5 — CID 89333212

IUPAC2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid
SMILESC=CC(=O)N(CCC(=O)OC)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-3-7(11)10(6-8(12)13)5-4-9(14)15-2/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyWXJBQOHONCSFHG-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.35
Rot. Bonds6

About 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid

2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid (PubChem CID 89333212) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid
PubChem CID89333212
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid
SMILESC=CC(=O)N(CCC(=O)OC)CC(=O)O
InChIInChI=1S/C9H13NO5/c1-3-7(11)10(6-8(12)13)5-4-9(14)15-2/h3H,1,4-6H2,2H3,(H,12,13)
InChIKeyWXJBQOHONCSFHG-UHFFFAOYSA-N
XLogP-0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[butyl(prop-2-enoyl)amino]propanoate
CID 134486283
methyl 6-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexanoate
CID 59029711
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
3-[carboxymethyl(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326154
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
ethyl 2-[2-methoxyethyl(prop-2-enoyl)amino]acetate
CID 60948673
methyl 3-[ethenyl(formyl)amino]propanoate
CID 10964771
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
butyl 3-[prop-2-enoyl(propyl)amino]propanoate
CID 134486342
methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)prop-2-enamide
CID 60949543
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid (CID 89333212) is 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid is C=CC(=O)N(CCC(=O)OC)CC(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid?
The InChIKey is WXJBQOHONCSFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-3-7(11)10(6-8(12)13)5-4-9(14)15-2/h3H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid?
2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid has a molecular weight of 215.20 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)-prop-2-enoylamino]acetic acid is sourced from PubChem (CID 89333212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).