4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO3 — CID 81110667

IUPAC4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-11(14)10(5-8)13(18)15-7-9(2)6-12(16)17/h3-5,9H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZIAXTDSOPBHSRM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds5

About 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid

4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81110667) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID81110667
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(C)CC(=O)O)c1
InChIInChI=1S/C13H16BrNO3/c1-8-3-4-11(14)10(5-8)13(18)15-7-9(2)6-12(16)17/h3-5,9H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZIAXTDSOPBHSRM-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

2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144195
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid
CID 120537007
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
2-bromo-N-(4-bromo-2-ethylbutyl)-5-methylbenzamide
CID 114317834

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid (CID 81110667) is 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1ccc(Br)c(C(=O)NCC(C)CC(=O)O)c1.
What is the InChIKey of 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is ZIAXTDSOPBHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-3-4-11(14)10(5-8)13(18)15-7-9(2)6-12(16)17/h3-5,9H,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid?
4-[(2-bromo-5-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-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81110667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).