2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid

C10H13NO7 — CID 46179361

IUPAC2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)O
InChIInChI=1S/C10H13NO7/c1-11(5-8(13)14)7(12)6-18-10(16)4-3-9(15)17-2/h3-4H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyAYBBYDZJDKDZDI-ONEGZZNKSA-N
MW259.21 g/mol
LogP-1.20
Rot. Bonds6

About 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid

2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid (PubChem CID 46179361) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
PubChem CID46179361
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)O
InChIInChI=1S/C10H13NO7/c1-11(5-8(13)14)7(12)6-18-10(16)4-3-9(15)17-2/h3-4H,5-6H2,1-2H3,(H,13,14)/b4-3+
InChIKeyAYBBYDZJDKDZDI-ONEGZZNKSA-N
XLogP-1.20
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 123792522
2-[(2-methoxyacetyl)-methylamino]acetic acid
CID 16777253
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529781
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627927
2-[(2-aminoacetyl)-methylamino]acetic acid;hydrochloride
CID 87629075
2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetic acid
CID 43356271
CID 160615105
CID 160615105
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] but-2-enedioate
CID 91372829
ethane;2-[methyl(propanoyl)amino]acetic acid
CID 170570723

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid (CID 46179361) is 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid is COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid?
The InChIKey is AYBBYDZJDKDZDI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO7/c1-11(5-8(13)14)7(12)6-18-10(16)4-3-9(15)17-2/h3-4H,5-6H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid?
2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid has a molecular weight of 259.21 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid is sourced from PubChem (CID 46179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).