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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Related Compounds

ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-propoxybenzoic acid
CID 12719187
2-amino-5-heptoxybenzoic acid
CID 54888058
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
CID 170357258
methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
CID 69434854
2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
CID 107077027
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835

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).