2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid

C12H13BrF2N2O3 — CID 61196156

IUPAC2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-2-3-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXNTZXXSOUDBYPV-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid

2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid (PubChem CID 61196156) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
PubChem CID61196156
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-2-3-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXNTZXXSOUDBYPV-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480250
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
1-(2-bromo-4,6-difluorophenyl)-3-butylurea
CID 113218580
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 83073260
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005952

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid (CID 61196156) is 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid is CCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is XNTZXXSOUDBYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c1-2-3-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid?
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 351.15 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61196156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).