5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid

C13H16BrNO4 — CID 114103351

IUPAC5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H16BrNO4/c1-8(2-5-12(17)18)7-15-13(19)9-3-4-10(14)11(16)6-9/h3-4,6,8,16H,2,5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAFPNXEWSLKIOJZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.39
Rot. Bonds6

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

5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 114103351) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID114103351
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C13H16BrNO4/c1-8(2-5-12(17)18)7-15-13(19)9-3-4-10(14)11(16)6-9/h3-4,6,8,16H,2,5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAFPNXEWSLKIOJZ-UHFFFAOYSA-N
XLogP2.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
4-bromo-3-hydroxy-N-(2,3,3-trimethylbutyl)benzamide
CID 103873277
4-methyl-5-(quinoxaline-6-carbonylamino)pentanoic acid
CID 82012991
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
CID 82009055
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
4-bromo-3-hydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103874700
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
CID 114316818
4-bromo-3-hydroxy-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 97239157
4-bromo-3-hydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103830624
5-[(5-bromothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82010230

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid (CID 114103351) is 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1ccc(Br)c(O)c1.
What is the InChIKey of 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is AFPNXEWSLKIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(2-5-12(17)18)7-15-13(19)9-3-4-10(14)11(16)6-9/h3-4,6,8,16H,2,5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid?
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 114103351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).