2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid

C11H15NO7 — CID 91152048

IUPAC2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid
SMILESCC(=CN(CC(=O)O)CC(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C11H15NO7/c1-7(11(17)19-6-8-5-18-8)2-12(3-9(13)14)4-10(15)16/h2,8H,3-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJRMZGRATVBYCBG-UHFFFAOYSA-N
MW273.24 g/mol
LogP-0.70
Rot. Bonds8

About 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid

2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid (PubChem CID 91152048) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid
PubChem CID91152048
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid
SMILESCC(=CN(CC(=O)O)CC(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C11H15NO7/c1-7(11(17)19-6-8-5-18-8)2-12(3-9(13)14)4-10(15)16/h2,8H,3-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJRMZGRATVBYCBG-UHFFFAOYSA-N
XLogP-0.70
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid (CID 91152048) is 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid is CC(=CN(CC(=O)O)CC(=O)O)C(=O)OCC1CO1.
What is the InChIKey of 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid?
The InChIKey is JRMZGRATVBYCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7/c1-7(11(17)19-6-8-5-18-8)2-12(3-9(13)14)4-10(15)16/h2,8H,3-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid?
2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid has a molecular weight of 273.24 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 91152048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).