3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid

C10H10BrFN2O4 — CID 142875143

IUPAC3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C10H10BrFN2O4/c11-5-3-6(12)9(17)7(4-5)14-10(18)13-2-1-8(15)16/h3-4,17H,1-2H2,(H,15,16)(H2,13,14,18)
InChIKeyGUQWMSAKDVOLHI-UHFFFAOYSA-N
MW321.10 g/mol
LogP1.89
Rot. Bonds4

About 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid

3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid (PubChem CID 142875143) has the molecular formula C10H10BrFN2O4 and a molecular weight of 321.10 g/mol. Its IUPAC name is 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid
PubChem CID142875143
Molecular FormulaC10H10BrFN2O4
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C10H10BrFN2O4/c11-5-3-6(12)9(17)7(4-5)14-10(18)13-2-1-8(15)16/h3-4,17H,1-2H2,(H,15,16)(H2,13,14,18)
InChIKeyGUQWMSAKDVOLHI-UHFFFAOYSA-N
XLogP1.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
CID 122089119

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid (CID 142875143) is 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1cc(Br)cc(F)c1O.
What is the InChIKey of 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is GUQWMSAKDVOLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2O4/c11-5-3-6(12)9(17)7(4-5)14-10(18)13-2-1-8(15)16/h3-4,17H,1-2H2,(H,15,16)(H2,13,14,18).
What are the key properties of 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid?
3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 321.10 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 142875143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).