4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid

C13H17NO4 — CID 55102860

IUPAC4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-4-13(2,3)12(18)14-8-5-6-9(11(16)17)10(15)7-8/h5-7,15H,4H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyUBKRTZRZBCEHSN-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.47
Rot. Bonds4

About 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid

4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid (PubChem CID 55102860) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
PubChem CID55102860
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
SMILESCCC(C)(C)C(=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-4-13(2,3)12(18)14-8-5-6-9(11(16)17)10(15)7-8/h5-7,15H,4H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyUBKRTZRZBCEHSN-UHFFFAOYSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43358320
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2,2-dimethyl-N-(3-methyl-4-sulfamoylphenyl)butanamide
CID 62677678
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
4-(chlorosulfonylamino)-2-hydroxybenzoic acid
CID 175169108
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
4-(carboxymethylcarbamoylamino)-2-hydroxybenzoic acid
CID 86051660
4-(3-chloropropylamino)-2-hydroxybenzoic acid
CID 71775574
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid (CID 55102860) is 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid is CCC(C)(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid?
The InChIKey is UBKRTZRZBCEHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-13(2,3)12(18)14-8-5-6-9(11(16)17)10(15)7-8/h5-7,15H,4H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid?
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 55102860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).