3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid

C10H9BrF2N2O3 — CID 102854362

IUPAC3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H9BrF2N2O3/c11-5-3-8(7(13)4-6(5)12)15-10(18)14-2-1-9(16)17/h3-4H,1-2H2,(H,16,17)(H2,14,15,18)
InChIKeyDIQKCGILLAQFAE-UHFFFAOYSA-N
MW323.09 g/mol
LogP2.32
Rot. Bonds4

About 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid

3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid (PubChem CID 102854362) has the molecular formula C10H9BrF2N2O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
PubChem CID102854362
Molecular FormulaC10H9BrF2N2O3
Molecular Weight323.09 g/mol
Exact Mass321.98
IUPAC Name3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H9BrF2N2O3/c11-5-3-8(7(13)4-6(5)12)15-10(18)14-2-1-9(16)17/h3-4H,1-2H2,(H,16,17)(H2,14,15,18)
InChIKeyDIQKCGILLAQFAE-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 142875143
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]oxyacetic acid
CID 102854417
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid (CID 102854362) is 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is DIQKCGILLAQFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O3/c11-5-3-8(7(13)4-6(5)12)15-10(18)14-2-1-9(16)17/h3-4H,1-2H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid?
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 323.09 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 102854362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).