5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid

C13H16BrFN2O3 — CID 107628919

IUPAC5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-7-9(15)4-5-10(11)14/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGCJBTXLSMMIPAB-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.21
Rot. Bonds6

About 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid

5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 107628919) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID107628919
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-7-9(15)4-5-10(11)14/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGCJBTXLSMMIPAB-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541055
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid (CID 107628919) is 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)Nc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is GCJBTXLSMMIPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-7-9(15)4-5-10(11)14/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 107628919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).