2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid

C10H13NO7 — CID 173000955

IUPAC2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid
SMILESCOC(=O)C=CC(=O)OC(C)C(=O)NCC(=O)O
InChIInChI=1S/C10H13NO7/c1-6(10(16)11-5-7(12)13)18-9(15)4-3-8(14)17-2/h3-4,6H,5H2,1-2H3,(H,11,16)(H,12,13)
InChIKeySVKBLTJIXVMRMH-UHFFFAOYSA-N
MW259.21 g/mol
LogP-1.15
Rot. Bonds6

About 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid

2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid (PubChem CID 173000955) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid
PubChem CID173000955
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid
SMILESCOC(=O)C=CC(=O)OC(C)C(=O)NCC(=O)O
InChIInChI=1S/C10H13NO7/c1-6(10(16)11-5-7(12)13)18-9(15)4-3-8(14)17-2/h3-4,6H,5H2,1-2H3,(H,11,16)(H,12,13)
InChIKeySVKBLTJIXVMRMH-UHFFFAOYSA-N
XLogP-1.15
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid?
The IUPAC name of 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid (CID 173000955) is 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid?
The canonical SMILES for 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid is COC(=O)C=CC(=O)OC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid?
The InChIKey is SVKBLTJIXVMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7/c1-6(10(16)11-5-7(12)13)18-9(15)4-3-8(14)17-2/h3-4,6H,5H2,1-2H3,(H,11,16)(H,12,13).
What are the key properties of 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid?
2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid has a molecular weight of 259.21 g/mol, XLogP of -1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid is sourced from PubChem (CID 173000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).