2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C8H12N2O5 — CID 6479304

IUPAC2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+
InChIKeyIXTGTEFAVXEHRV-NSCUHMNNSA-N
MW216.19 g/mol
LogP-1.76
Rot. Bonds5

About 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6479304) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6479304
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+
InChIKeyIXTGTEFAVXEHRV-NSCUHMNNSA-N
XLogP-1.76
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6479304) is 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is IXTGTEFAVXEHRV-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+.
What are the key properties of 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 216.19 g/mol, XLogP of -1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6479304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).