4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid

C11H11BrF2N2O4 — CID 107841425

IUPAC4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2O4/c12-5-3-8(7(14)4-6(5)13)16-11(20)15-2-1-9(17)10(18)19/h3-4,9,17H,1-2H2,(H,18,19)(H2,15,16,20)
InChIKeyPLGGNXVXKFEUFY-UHFFFAOYSA-N
MW353.12 g/mol
LogP1.68
Rot. Bonds5

About 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid

4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107841425) has the molecular formula C11H11BrF2N2O4 and a molecular weight of 353.12 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107841425
Molecular FormulaC11H11BrF2N2O4
Molecular Weight353.12 g/mol
Exact Mass351.99
IUPAC Name4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H11BrF2N2O4/c12-5-3-8(7(14)4-6(5)13)16-11(20)15-2-1-9(17)10(18)19/h3-4,9,17H,1-2H2,(H,18,19)(H2,15,16,20)
InChIKeyPLGGNXVXKFEUFY-UHFFFAOYSA-N
XLogP1.68
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-hydroxy-4-methoxybutyl)urea
CID 119035065
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107841425) is 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is PLGGNXVXKFEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O4/c12-5-3-8(7(14)4-6(5)13)16-11(20)15-2-1-9(17)10(18)19/h3-4,9,17H,1-2H2,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 353.12 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107841425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).