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

C13H18N2O4 — CID 43379904

IUPAC4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
SMILESCCC(C)NC(=O)COc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H18N2O4/c1-3-8(2)15-12(16)7-19-11-6-9(13(17)18)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKBBJVLYYEHPTAK-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.26
Rot. Bonds6

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

4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid (PubChem CID 43379904) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
PubChem CID43379904
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
SMILESCCC(C)NC(=O)COc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H18N2O4/c1-3-8(2)15-12(16)7-19-11-6-9(13(17)18)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKBBJVLYYEHPTAK-UHFFFAOYSA-N
XLogP1.26
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.26
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-3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61489341
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
2-(2-amino-4-propanoylphenoxy)-N-butan-2-ylacetamide
CID 82064209
2-(2-amino-4-methylphenoxy)-N-butan-2-ylacetamide
CID 61311273
3-methyl-4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107673863
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
2-(2-amino-5-methylphenoxy)-N-pentan-3-ylacetamide
CID 54956904
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
4-amino-N-butan-2-yl-3-(3-methylbutoxy)benzamide
CID 82069989
4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 107673588
2-(8-aminoquinolin-5-yl)oxy-N-butan-2-ylacetamide
CID 116524797
3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45447500

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid (CID 43379904) is 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid is CCC(C)NC(=O)COc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is KBBJVLYYEHPTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-8(2)15-12(16)7-19-11-6-9(13(17)18)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid?
4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43379904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).