2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

C11H12BrFN2O4 — CID 107629030

IUPAC2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)
InChIKeyNRUKNEWMQFKIOZ-UHFFFAOYSA-N
MW335.13 g/mol
LogP1.54
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 107629030) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID107629030
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)
InChIKeyNRUKNEWMQFKIOZ-UHFFFAOYSA-N
XLogP1.54
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 107629030) is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is NRUKNEWMQFKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107629030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).