5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid

C13H16BrFN2O3 — CID 107593189

IUPAC5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-8-6-10(15)9(14)7-11(8)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFPWIDVABKWXAJB-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.27
Rot. Bonds6

About 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid

5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107593189) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107593189
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NCCCCC(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-8-6-10(15)9(14)7-11(8)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFPWIDVABKWXAJB-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
CID 119035065
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
N-(5-bromo-4-fluoro-2-methylphenyl)-5-chloropentanamide
CID 107591745
7-amino-N-(5-bromo-4-fluoro-2-methylphenyl)heptanamide
CID 107592189
4-amino-N-(5-bromo-4-fluoro-2-methylphenyl)butanamide
CID 107592166

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid (CID 107593189) is 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid is Cc1cc(F)c(Br)cc1NC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is FPWIDVABKWXAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-8-6-10(15)9(14)7-11(8)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107593189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).