5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

C10H15NO4 — CID 130374450

IUPAC5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C10H15NO4/c1-11(9(13)5-4-8-12)7-3-2-6-10(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)/b5-4-
InChIKeyOMXOWMHABZLZPU-PLNGDYQASA-N
MW213.23 g/mol
LogP0.45
Rot. Bonds7

About 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid

5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (PubChem CID 130374450) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
PubChem CID130374450
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C10H15NO4/c1-11(9(13)5-4-8-12)7-3-2-6-10(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)/b5-4-
InChIKeyOMXOWMHABZLZPU-PLNGDYQASA-N
XLogP0.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The IUPAC name of 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid (CID 130374450) is 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is CN(CCCCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
The InChIKey is OMXOWMHABZLZPU-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15NO4/c1-11(9(13)5-4-8-12)7-3-2-6-10(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)/b5-4-.
What are the key properties of 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid?
5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 130374450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).