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

C13H16BrNO3 — CID 107981531

IUPAC3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H16BrNO3/c1-3-9(7-11(16)17)15-13(18)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYFRINIVKGVKAAH-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.74
Rot. Bonds5

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

3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid (PubChem CID 107981531) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
PubChem CID107981531
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H16BrNO3/c1-3-9(7-11(16)17)15-13(18)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYFRINIVKGVKAAH-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
CID 107982269
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
2-amino-3-methyl-N-pentan-3-ylbenzamide
CID 16772224
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2-[(2-bromo-3-methylbenzoyl)amino]oxyacetic acid
CID 107981467
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid?
The IUPAC name of 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid (CID 107981531) is 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid is CCC(CC(=O)O)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid?
The InChIKey is YFRINIVKGVKAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-9(7-11(16)17)15-13(18)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid?
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107981531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).