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

C12H15NO5 — CID 107077334

IUPAC3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-17-10(14)6-3-7-18-11-8(12(15)16)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,15,16)
InChIKeyGYNSLAKBSDCLJO-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid

3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid (PubChem CID 107077334) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
PubChem CID107077334
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
SMILESCOC(=O)CCCOc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-17-10(14)6-3-7-18-11-8(12(15)16)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,15,16)
InChIKeyGYNSLAKBSDCLJO-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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Related Compounds

3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid?
The IUPAC name of 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid (CID 107077334) is 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid is COC(=O)CCCOc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid?
The InChIKey is GYNSLAKBSDCLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-10(14)6-3-7-18-11-8(12(15)16)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid?
3-amino-2-(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 3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid is sourced from PubChem (CID 107077334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).