2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid

C13H18N2O5 — CID 107077027

IUPAC2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
SMILESCOCCCNC(=O)COc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-19-6-2-5-15-12(16)8-20-9-3-4-11(14)10(7-9)13(17)18/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySTUTZGPNGWLKJW-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.50
Rot. Bonds8

About 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid

2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid (PubChem CID 107077027) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
PubChem CID107077027
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
SMILESCOCCCNC(=O)COc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-19-6-2-5-15-12(16)8-20-9-3-4-11(14)10(7-9)13(17)18/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySTUTZGPNGWLKJW-UHFFFAOYSA-N
XLogP0.50
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
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

2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
2-(3-aminophenoxy)-N-(3-methoxypropyl)acetamide
CID 61036344
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-methoxy-N-(3-methoxypropyl)benzamide
CID 54878569
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 45293171
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
N-(3-methoxypropyl)-2-(3-methyl-4-sulfamoylphenoxy)acetamide
CID 82917921
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
2-(3-ethylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60623442
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
N-(3-methoxypropyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112991225

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid (CID 107077027) is 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid is COCCCNC(=O)COc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is STUTZGPNGWLKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-6-2-5-15-12(16)8-20-9-3-4-11(14)10(7-9)13(17)18/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid?
2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107077027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).