4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid

C14H19NO3 — CID 81065212

IUPAC4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)cc(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-10(2)6-12(5-9)14(18)15-8-11(3)7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyOBOOCPHMPMBKLQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.14
Rot. Bonds5

About 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid

4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81065212) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID81065212
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C)cc(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-10(2)6-12(5-9)14(18)15-8-11(3)7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyOBOOCPHMPMBKLQ-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzamido-3-methylbutanoic acid
CID 81064617
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid (CID 81065212) is 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(C)cc(C(=O)NCC(C)CC(=O)O)c1.
What is the InChIKey of 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is OBOOCPHMPMBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-10(2)6-12(5-9)14(18)15-8-11(3)7-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid?
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81065212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).