3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

C15H22N2O4 — CID 63924927

IUPAC3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22N2O4/c1-9(2)4-5-10(3)16-15(21)17-12-7-6-11(14(19)20)8-13(12)18/h6-10,18H,4-5H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyJAOHGYFMBFPHEU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.04
Rot. Bonds6

About 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63924927) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
PubChem CID63924927
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22N2O4/c1-9(2)4-5-10(3)16-15(21)17-12-7-6-11(14(19)20)8-13(12)18/h6-10,18H,4-5H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyJAOHGYFMBFPHEU-UHFFFAOYSA-N
XLogP3.04
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-hydroxybenzoic acid
CID 63996353
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
3-methyl-4-(pent-4-en-2-ylcarbamoylamino)benzoic acid
CID 113466811
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (CID 63924927) is 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is CC(C)CCC(C)NC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is JAOHGYFMBFPHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)4-5-10(3)16-15(21)17-12-7-6-11(14(19)20)8-13(12)18/h6-10,18H,4-5H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63924927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).