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

C11H12BrFN2O4 — CID 114007198

IUPAC4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN2O4/c12-6-1-2-7(13)8(5-6)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19)
InChIKeyCCBUGTOCTFCDEG-UHFFFAOYSA-N
MW335.13 g/mol
LogP1.55
Rot. Bonds5

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

4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 114007198) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID114007198
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFN2O4/c12-6-1-2-7(13)8(5-6)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19)
InChIKeyCCBUGTOCTFCDEG-UHFFFAOYSA-N
XLogP1.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839110
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116654301
2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
CID 115179141
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
1-(2,5-difluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336755
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 114007198) is 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)Nc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is CCBUGTOCTFCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c12-6-1-2-7(13)8(5-6)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.55, 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-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).