5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid

C13H16BrNO3 — CID 65308128

IUPAC5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(Br)cc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-5-6-10(14)8-11(9)13(18)15-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyDQXYPXOGPMLXJR-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.74
Rot. Bonds6

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

5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid (PubChem CID 65308128) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
PubChem CID65308128
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(Br)cc1C(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-5-6-10(14)8-11(9)13(18)15-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyDQXYPXOGPMLXJR-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
5-bromo-N-(5-chloropentyl)-2-methylbenzamide
CID 107321142
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
5-bromo-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920100
5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
CID 65307660
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
CID 65308301
5-bromo-2-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 65309624
5-[(4-bromo-2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119234529

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid?
The IUPAC name of 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid (CID 65308128) is 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid is Cc1ccc(Br)cc1C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid?
The InChIKey is DQXYPXOGPMLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-5-6-10(14)8-11(9)13(18)15-7-3-2-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid?
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 65308128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).