methyl 2-(2-methylpentanoylamino)benzoate

C14H19NO3 — CID 2904418

IUPACmethyl 2-(2-methylpentanoylamino)benzoate
SMILESCCCC(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-6,8-10H,4,7H2,1-3H3,(H,15,16)
InChIKeyQIPAFWSZZFDUKG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-(2-methylpentanoylamino)benzoate

methyl 2-(2-methylpentanoylamino)benzoate (PubChem CID 2904418) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-(2-methylpentanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpentanoylamino)benzoate
PubChem CID2904418
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-(2-methylpentanoylamino)benzoate
SMILESCCCC(C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-6,8-10H,4,7H2,1-3H3,(H,15,16)
InChIKeyQIPAFWSZZFDUKG-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2-methylpentanoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845
methyl 2-[[(2S)-2-acetyloxypropanoyl]amino]benzoate
CID 129389746
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpentanoylamino)benzoate?
The IUPAC name of methyl 2-(2-methylpentanoylamino)benzoate (CID 2904418) is methyl 2-(2-methylpentanoylamino)benzoate.
What is the SMILES notation for methyl 2-(2-methylpentanoylamino)benzoate?
The canonical SMILES for methyl 2-(2-methylpentanoylamino)benzoate is CCCC(C)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-methylpentanoylamino)benzoate?
The InChIKey is QIPAFWSZZFDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-7-10(2)13(16)15-12-9-6-5-8-11(12)14(17)18-3/h5-6,8-10H,4,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(2-methylpentanoylamino)benzoate?
methyl 2-(2-methylpentanoylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpentanoylamino)benzoate is sourced from PubChem (CID 2904418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).