2-(2-amino-5-methoxybenzoyl)oxybutanoic acid

C12H15NO5 — CID 64663412

IUPAC2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C12H15NO5/c1-3-10(11(14)15)18-12(16)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,13H2,1-2H3,(H,14,15)
InChIKeyPUOUZLCTUZYNDK-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.30
Rot. Bonds5

About 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid

2-(2-amino-5-methoxybenzoyl)oxybutanoic acid (PubChem CID 64663412) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
PubChem CID64663412
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1cc(OC)ccc1N)C(=O)O
InChIInChI=1S/C12H15NO5/c1-3-10(11(14)15)18-12(16)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,13H2,1-2H3,(H,14,15)
InChIKeyPUOUZLCTUZYNDK-UHFFFAOYSA-N
XLogP1.30
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
methyl 2-amino-5-methoxybenzoate
CID 13052275
propyl 2-amino-5-methoxybenzoate
CID 60837149
[1-(diethylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61321110
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
2-(5-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64662604
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61320723
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
2-amino-5-methoxybenzamide;ethane
CID 142071126
(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115605847

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid?
The IUPAC name of 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid (CID 64663412) is 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid is CCC(OC(=O)c1cc(OC)ccc1N)C(=O)O.
What is the InChIKey of 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid?
The InChIKey is PUOUZLCTUZYNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-10(11(14)15)18-12(16)8-6-7(17-2)4-5-9(8)13/h4-6,10H,3,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid?
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methoxybenzoyl)oxybutanoic acid is sourced from PubChem (CID 64663412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).