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

C9H12N2O6 — CID 146637009

IUPAC4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)/C=C/C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H12N2O6/c1-17-8(14)3-2-7(13)11-5(9(15)16)4-6(10)12/h2-3,5H,4H2,1H3,(H2,10,12)(H,11,13)(H,15,16)/b3-2+
InChIKeyNDANXFWUGBPCDI-NSCUHMNNSA-N
MW244.20 g/mol
LogP-1.84
Rot. Bonds6

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

4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 146637009) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID146637009
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)/C=C/C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H12N2O6/c1-17-8(14)3-2-7(13)11-5(9(15)16)4-6(10)12/h2-3,5H,4H2,1H3,(H2,10,12)(H,11,13)(H,15,16)/b3-2+
InChIKeyNDANXFWUGBPCDI-NSCUHMNNSA-N
XLogP-1.84
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-1.84
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 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid (CID 146637009) is 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid is COC(=O)/C=C/C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is NDANXFWUGBPCDI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12N2O6/c1-17-8(14)3-2-7(13)11-5(9(15)16)4-6(10)12/h2-3,5H,4H2,1H3,(H2,10,12)(H,11,13)(H,15,16)/b3-2+.
What are the key properties of 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 244.20 g/mol, XLogP of -1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146637009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).