2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid

C13H15NO5 — CID 11623115

IUPAC2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
SMILESCC(=O)Oc1ccc(C(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-8(15)19-10-6-4-9(5-7-10)11(16)14-13(2,3)12(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18)
InChIKeyODWLVISXZUPVLA-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.20
Rot. Bonds4

About 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid

2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid (PubChem CID 11623115) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
PubChem CID11623115
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
SMILESCC(=O)Oc1ccc(C(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-8(15)19-10-6-4-9(5-7-10)11(16)14-13(2,3)12(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18)
InChIKeyODWLVISXZUPVLA-UHFFFAOYSA-N
XLogP1.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 75383535
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
2-[[4-(cyclopropylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120516012
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
(4-benzamidophenyl) acetate
CID 34734144
2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
CID 116819598
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl] acetate
CID 690409
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid (CID 11623115) is 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid is CC(=O)Oc1ccc(C(=O)NC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is ODWLVISXZUPVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)19-10-6-4-9(5-7-10)11(16)14-13(2,3)12(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid?
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 11623115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).