5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid

C13H16BrNO3 — CID 82684044

IUPAC5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-9(5-6-12(16)17)8-15-13(18)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyQURSKTLJCQQIJB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.68
Rot. Bonds6

About 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid

5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82684044) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
PubChem CID82684044
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-9(5-6-12(16)17)8-15-13(18)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyQURSKTLJCQQIJB-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
4-methyl-5-(quinoxaline-6-carbonylamino)pentanoic acid
CID 82012991
5-[(6-bromopyridine-2-carbonyl)amino]-4-methylpentanoic acid
CID 114037558
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
5-[(5-bromothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82010230
3-bromo-N-(5-chloro-4-methylpentyl)benzamide
CID 106157091
3-bromo-N-[2-(2-chloroethyl)pentyl]benzamide
CID 106117633
3-bromo-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 51710424

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid (CID 82684044) is 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is QURSKTLJCQQIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(5-6-12(16)17)8-15-13(18)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid?
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82684044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).