3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid

C13H17NO3 — CID 2941839

IUPAC3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
InChIKeyVHARFVDRHZIASX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds4

About 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid

3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid (PubChem CID 2941839) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid
PubChem CID2941839
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
InChIKeyVHARFVDRHZIASX-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid (CID 2941839) is 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid is Cc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid?
The InChIKey is VHARFVDRHZIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid?
3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 2941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).