4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO3 — CID 113396656

IUPAC4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NCC(C)CC(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO3/c1-8(5-12(16)17)7-15-13(18)10-3-4-11(14)9(2)6-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYKKQZOZAXUMREJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds5

About 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid

4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 113396656) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID113396656
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NCC(C)CC(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO3/c1-8(5-12(16)17)7-15-13(18)10-3-4-11(14)9(2)6-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYKKQZOZAXUMREJ-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-benzamido-3-methylbutanoic acid
CID 81064617
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N-(2-bromo-3-ethylpentyl)-3-methylbenzamide
CID 106288005
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid (CID 113396656) is 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)NCC(C)CC(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is YKKQZOZAXUMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(5-12(16)17)7-15-13(18)10-3-4-11(14)9(2)6-10/h3-4,6,8H,5,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113396656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).