3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid

C11H13NO5 — CID 117095958

IUPAC3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
SMILESCC(C)(O)C(=O)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-11(2,16)10(15)17-8-6(9(13)14)4-3-5-7(8)12/h3-5,16H,12H2,1-2H3,(H,13,14)
InChIKeyTZXJXCCMFIDDCY-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.64
Rot. Bonds3

About 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid

3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid (PubChem CID 117095958) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
PubChem CID117095958
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
SMILESCC(C)(O)C(=O)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C11H13NO5/c1-11(2,16)10(15)17-8-6(9(13)14)4-3-5-7(8)12/h3-5,16H,12H2,1-2H3,(H,13,14)
InChIKeyTZXJXCCMFIDDCY-UHFFFAOYSA-N
XLogP0.64
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529
2-(2-hydroxy-2-methylpropanoyl)oxypyridine-3-carboxylic acid
CID 117096547
3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
CID 112579635
3-amino-2-pentoxybenzoic acid
CID 112579762
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
CID 174459938
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-(2-iodophenoxy)benzoic acid
CID 112579765

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid?
The IUPAC name of 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid (CID 117095958) is 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid.
What is the SMILES notation for 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid?
The canonical SMILES for 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid is CC(C)(O)C(=O)Oc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid?
The InChIKey is TZXJXCCMFIDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-11(2,16)10(15)17-8-6(9(13)14)4-3-5-7(8)12/h3-5,16H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid?
3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid is sourced from PubChem (CID 117095958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).