4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid

C13H16ClNO4 — CID 103018039

IUPAC4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOC(C)(C)CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,19-3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKBHZEDPSIGLIBW-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.79
Rot. Bonds5

About 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid

4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid (PubChem CID 103018039) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
PubChem CID103018039
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
SMILESCOC(C)(C)CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(2,19-3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKBHZEDPSIGLIBW-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
N-(2-bromo-5-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 103020720
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
4-chloro-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoic acid
CID 882599
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
4-chloro-2-[[2-(3-chloroanilino)acetyl]amino]benzoic acid
CID 51051496
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
CID 146620024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid (CID 103018039) is 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid is COC(C)(C)CC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is KBHZEDPSIGLIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,19-3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid?
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 103018039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).