2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid

C12H15NO5 — CID 63997539

IUPAC2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-17-11(14)3-2-6-18-8-4-5-10(13)9(7-8)12(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,15,16)
InChIKeyLQHIJHWSNMNDRE-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.30
Rot. Bonds6

About 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid

2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid (PubChem CID 63997539) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
PubChem CID63997539
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-17-11(14)3-2-6-18-8-4-5-10(13)9(7-8)12(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,15,16)
InChIKeyLQHIJHWSNMNDRE-UHFFFAOYSA-N
XLogP1.30
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid?
The IUPAC name of 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid (CID 63997539) is 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid?
The canonical SMILES for 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid is COC(=O)CCCOc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid?
The InChIKey is LQHIJHWSNMNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-11(14)3-2-6-18-8-4-5-10(13)9(7-8)12(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid?
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid is sourced from PubChem (CID 63997539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).