2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H16BrFN2O3 — CID 61182636

IUPAC2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-10-4-3-8(14)6-9(10)15/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOGEBSUUYVRLRMN-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61182636) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61182636
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-10-4-3-8(14)6-9(10)15/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOGEBSUUYVRLRMN-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide
CID 154487219
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
CID 71569839
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 61182636) is 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is OGEBSUUYVRLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-10-4-3-8(14)6-9(10)15/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61182636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).