4-acetamido-4-methoxy-4-phenylbutanoic acid

C13H17NO4 — CID 67380087

IUPAC4-acetamido-4-methoxy-4-phenylbutanoic acid
SMILESCOC(CCC(=O)O)(NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(15)14-13(18-2,9-8-12(16)17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHQDSRHKPAKXIFM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.49
Rot. Bonds6

About 4-acetamido-4-methoxy-4-phenylbutanoic acid

4-acetamido-4-methoxy-4-phenylbutanoic acid (PubChem CID 67380087) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-acetamido-4-methoxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-acetamido-4-methoxy-4-phenylbutanoic acid
PubChem CID67380087
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-acetamido-4-methoxy-4-phenylbutanoic acid
SMILESCOC(CCC(=O)O)(NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(15)14-13(18-2,9-8-12(16)17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHQDSRHKPAKXIFM-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-4-methoxy-4-phenylbutanoic acid?
The IUPAC name of 4-acetamido-4-methoxy-4-phenylbutanoic acid (CID 67380087) is 4-acetamido-4-methoxy-4-phenylbutanoic acid.
What is the SMILES notation for 4-acetamido-4-methoxy-4-phenylbutanoic acid?
The canonical SMILES for 4-acetamido-4-methoxy-4-phenylbutanoic acid is COC(CCC(=O)O)(NC(C)=O)c1ccccc1.
What is the InChIKey of 4-acetamido-4-methoxy-4-phenylbutanoic acid?
The InChIKey is HQDSRHKPAKXIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(15)14-13(18-2,9-8-12(16)17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-acetamido-4-methoxy-4-phenylbutanoic acid?
4-acetamido-4-methoxy-4-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-4-methoxy-4-phenylbutanoic acid is sourced from PubChem (CID 67380087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).