2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO3 — CID 104850643

IUPAC2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyCGEHJCJCEODSLT-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds4

About 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid

2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 104850643) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID104850643
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Br)cc(C(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyCGEHJCJCEODSLT-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 28979295
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
3,5-dibromo-N-(3-methylbutan-2-yl)benzamide
CID 107980064

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid (CID 104850643) is 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(Br)cc(C(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is CGEHJCJCEODSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 104850643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).