2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid

C15H20BrNO3 — CID 81110372

IUPAC2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H20BrNO3/c1-9(2)6-11(15(19)20)8-17-14(18)12-7-10(3)4-5-13(12)16/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBBQPCJBAJXQEDP-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.23
Rot. Bonds6

About 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid

2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 81110372) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
PubChem CID81110372
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1ccc(Br)c(C(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H20BrNO3/c1-9(2)6-11(15(19)20)8-17-14(18)12-7-10(3)4-5-13(12)16/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBBQPCJBAJXQEDP-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144195
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
2-bromo-N-(4-bromo-2-ethylbutyl)-5-methylbenzamide
CID 114317834
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid (CID 81110372) is 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid is Cc1ccc(Br)c(C(=O)NCC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is BBQPCJBAJXQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9(2)6-11(15(19)20)8-17-14(18)12-7-10(3)4-5-13(12)16/h4-5,7,9,11H,6,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 81110372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).