2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid

C13H16BrNO3 — CID 79792649

IUPAC2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-4-13(3,12(17)18)15-11(16)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXLMIOMSZARDSDM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid

2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 79792649) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID79792649
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-4-13(3,12(17)18)15-11(16)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXLMIOMSZARDSDM-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 113402877
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
CID 113275775
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
2-methyl-2-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120518528
N-(1-amino-2,3-dimethylbutan-2-yl)-3-bromo-2-methylbenzamide;hydrochloride
CID 119607831
N-(1-amino-2,4-dimethylpentan-2-yl)-3-bromo-2-methylbenzamide
CID 81485460
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
N-(2-amino-2-ethylbutyl)-3-bromo-2-methylbenzamide
CID 81483938
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid (CID 79792649) is 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cccc(Br)c1C)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is XLMIOMSZARDSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-4-13(3,12(17)18)15-11(16)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid?
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).