4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid

C14H20N2O4 — CID 106954921

IUPAC4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)C(C)NC(=O)COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)9(3)16-13(17)7-20-12-6-10(15)4-5-11(12)14(18)19/h4-6,8-9H,7,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBXGIWFDOLFQDOF-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.51
Rot. Bonds6

About 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid

4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid (PubChem CID 106954921) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
PubChem CID106954921
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)C(C)NC(=O)COc1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)9(3)16-13(17)7-20-12-6-10(15)4-5-11(12)14(18)19/h4-6,8-9H,7,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBXGIWFDOLFQDOF-UHFFFAOYSA-N
XLogP1.51
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61489341
4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzamide
CID 46681501
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
4-amino-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzamide
CID 106955522
2-(5-amino-2-methylphenoxy)-N-propan-2-ylacetamide
CID 43520249
2-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 77003672
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336043
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid (CID 106954921) is 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid is CC(C)C(C)NC(=O)COc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is BXGIWFDOLFQDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)9(3)16-13(17)7-20-12-6-10(15)4-5-11(12)14(18)19/h4-6,8-9H,7,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid?
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 106954921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).