4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid

C12H15NO5 — CID 79621403

IUPAC4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
SMILESCC(C)(COc1cc(C(=O)O)ccc1N)C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,11(16)17)6-18-9-5-7(10(14)15)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIDPMYLPLPYUODT-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.46
Rot. Bonds5

About 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid

4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid (PubChem CID 79621403) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
PubChem CID79621403
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
SMILESCC(C)(COc1cc(C(=O)O)ccc1N)C(=O)O
InChIInChI=1S/C12H15NO5/c1-12(2,11(16)17)6-18-9-5-7(10(14)15)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIDPMYLPLPYUODT-UHFFFAOYSA-N
XLogP1.46
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
4-amino-3-(2-hydroxyethoxy)benzoic acid
CID 43379927
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
CID 43379838
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
4-amino-3-[2-(dimethylamino)-2-methylpropoxy]benzamide
CID 79680114
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623798
4-amino-3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61489341

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid?
The IUPAC name of 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid (CID 79621403) is 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid is CC(C)(COc1cc(C(=O)O)ccc1N)C(=O)O.
What is the InChIKey of 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid?
The InChIKey is IDPMYLPLPYUODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,11(16)17)6-18-9-5-7(10(14)15)3-4-8(9)13/h3-5H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid?
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid is sourced from PubChem (CID 79621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).