2-anilino-3-methylbutanoic acid

C11H15NO2 — CID 12071052

IUPAC2-anilino-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,13,14)
InChIKeyMBRPCSKHPRLQQQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.21
Rot. Bonds4

About 2-anilino-3-methylbutanoic acid

2-anilino-3-methylbutanoic acid (PubChem CID 12071052) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-anilino-3-methylbutanoic acid.

Molecular Properties

Compound Name2-anilino-3-methylbutanoic acid
PubChem CID12071052
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-anilino-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,13,14)
InChIKeyMBRPCSKHPRLQQQ-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-anilino-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-methylbutanoic acid?
The IUPAC name of 2-anilino-3-methylbutanoic acid (CID 12071052) is 2-anilino-3-methylbutanoic acid.
What is the SMILES notation for 2-anilino-3-methylbutanoic acid?
The canonical SMILES for 2-anilino-3-methylbutanoic acid is CC(C)C(Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-anilino-3-methylbutanoic acid?
The InChIKey is MBRPCSKHPRLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3,(H,13,14).
What are the key properties of 2-anilino-3-methylbutanoic acid?
2-anilino-3-methylbutanoic acid has a molecular weight of 193.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-methylbutanoic acid is sourced from PubChem (CID 12071052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).