4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid

C13H16ClNO4 — CID 120515666

IUPAC4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
SMILESCCC(C)OCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-3-8(2)19-7-12(16)15-9-4-5-10(13(17)18)11(14)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGQGNQCQBCPLCSA-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.79
Rot. Bonds6

About 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid

4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid (PubChem CID 120515666) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
PubChem CID120515666
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
SMILESCCC(C)OCC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-3-8(2)19-7-12(16)15-9-4-5-10(13(17)18)11(14)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGQGNQCQBCPLCSA-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
2-[(2S)-butan-2-yl]oxy-N-[4-hydroxy-3-(trifluoromethyl)phenyl]acetamide
CID 97240682
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
2-chloro-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoic acid
CID 61398427
4-[[2-(butan-2-ylamino)acetyl]amino]-2-chlorobenzamide
CID 54925002
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid (CID 120515666) is 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid is CCC(C)OCC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid?
The InChIKey is GQGNQCQBCPLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-8(2)19-7-12(16)15-9-4-5-10(13(17)18)11(14)6-9/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid?
4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 120515666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).