4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid

C11H16N2O5 — CID 143333812

IUPAC4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCN(CCNC(=O)CCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H16N2O5/c1-13(10(16)3-2-8-14)7-6-12-9(15)4-5-11(17)18/h2-3,8H,4-7H2,1H3,(H,12,15)(H,17,18)/b3-2-
InChIKeyQXSGUASLERYWRY-IHWYPQMZSA-N
MW256.26 g/mol
LogP-0.82
Rot. Bonds8

About 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 143333812) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID143333812
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCN(CCNC(=O)CCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H16N2O5/c1-13(10(16)3-2-8-14)7-6-12-9(15)4-5-11(17)18/h2-3,8H,4-7H2,1H3,(H,12,15)(H,17,18)/b3-2-
InChIKeyQXSGUASLERYWRY-IHWYPQMZSA-N
XLogP-0.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid (CID 143333812) is 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid is CN(CCNC(=O)CCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is QXSGUASLERYWRY-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-13(10(16)3-2-8-14)7-6-12-9(15)4-5-11(17)18/h2-3,8H,4-7H2,1H3,(H,12,15)(H,17,18)/b3-2-.
What are the key properties of 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 143333812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).