3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid

C13H17NO5 — CID 107341870

IUPAC3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1c(N)cccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-9-6-4-5-8(14)10(9)11(15)18-3/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyALSBPCQLJWHMSL-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid

3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 107341870) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID107341870
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1c(N)cccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-9-6-4-5-8(14)10(9)11(15)18-3/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyALSBPCQLJWHMSL-UHFFFAOYSA-N
XLogP1.54
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080
methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid (CID 107341870) is 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid is COC(=O)c1c(N)cccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is ALSBPCQLJWHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-9-6-4-5-8(14)10(9)11(15)18-3/h4-6H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid?
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).