methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate

C13H17NO4 — CID 108768054

IUPACmethyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-8(2)7-11(15)14-10-6-4-5-9(12(10)16)13(17)18-3/h4-6,8,16H,7H2,1-3H3,(H,14,15)
InChIKeyCFQCZWSMAHDKKI-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate

methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate (PubChem CID 108768054) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
PubChem CID108768054
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-8(2)7-11(15)14-10-6-4-5-9(12(10)16)13(17)18-3/h4-6,8,16H,7H2,1-3H3,(H,14,15)
InChIKeyCFQCZWSMAHDKKI-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543383
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 3-[(2,2-diphenylacetyl)amino]-2-hydroxybenzoate
CID 108768055
methyl 2-hydroxy-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 56577461
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 3-[[2-(2-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543416
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate (CID 108768054) is methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate is COC(=O)c1cccc(NC(=O)CC(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate?
The InChIKey is CFQCZWSMAHDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)7-11(15)14-10-6-4-5-9(12(10)16)13(17)18-3/h4-6,8,16H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate?
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate has a molecular weight of 251.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate is sourced from PubChem (CID 108768054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).