2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid

C14H20N2O4 — CID 45359443

IUPAC2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCC(=O)NC1C=CC(CCC(NC(C)=O)C(=O)O)C=C1
InChIInChI=1S/C14H20N2O4/c1-9(17)15-12-6-3-11(4-7-12)5-8-13(14(19)20)16-10(2)18/h3-4,6-7,11-13H,5,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyURLVLCWCLQXIAQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.60
Rot. Bonds6

About 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid

2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid (PubChem CID 45359443) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid
PubChem CID45359443
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCC(=O)NC1C=CC(CCC(NC(C)=O)C(=O)O)C=C1
InChIInChI=1S/C14H20N2O4/c1-9(17)15-12-6-3-11(4-7-12)5-8-13(14(19)20)16-10(2)18/h3-4,6-7,11-13H,5,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyURLVLCWCLQXIAQ-UHFFFAOYSA-N
XLogP0.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid?
The IUPAC name of 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid (CID 45359443) is 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid is CC(=O)NC1C=CC(CCC(NC(C)=O)C(=O)O)C=C1.
What is the InChIKey of 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid?
The InChIKey is URLVLCWCLQXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(17)15-12-6-3-11(4-7-12)5-8-13(14(19)20)16-10(2)18/h3-4,6-7,11-13H,5,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid?
2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(4-acetamidocyclohexa-2,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 45359443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).