5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid

C13H14BrFN2O4 — CID 62941863

IUPAC5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O4/c1-7(5-12(19)20)4-11(18)17-13(21)16-10-3-2-8(14)6-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyFFWYDYWLJBBEPA-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.74
Rot. Bonds5

About 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid

5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62941863) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62941863
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O4/c1-7(5-12(19)20)4-11(18)17-13(21)16-10-3-2-8(14)6-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyFFWYDYWLJBBEPA-UHFFFAOYSA-N
XLogP2.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62964130
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138250
1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 63334744
N-[(4-bromo-2-fluorophenyl)carbamoyl]benzamide
CID 2985483
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid (CID 62941863) is 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is FFWYDYWLJBBEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c1-7(5-12(19)20)4-11(18)17-13(21)16-10-3-2-8(14)6-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid?
5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 361.17 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62941863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).