3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid

C14H19BrN2O5 — CID 122089119

IUPAC3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
SMILESCCOCCOc1ccc(Br)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C14H19BrN2O5/c1-2-21-7-8-22-12-4-3-10(15)9-11(12)17-14(20)16-6-5-13(18)19/h3-4,9H,2,5-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVIMJSZDNLAPZDY-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.46
Rot. Bonds9

About 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid

3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 122089119) has the molecular formula C14H19BrN2O5 and a molecular weight of 375.22 g/mol. Its IUPAC name is 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID122089119
Molecular FormulaC14H19BrN2O5
Molecular Weight375.22 g/mol
Exact Mass374.05
IUPAC Name3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
SMILESCCOCCOc1ccc(Br)cc1NC(=O)NCCC(=O)O
InChIInChI=1S/C14H19BrN2O5/c1-2-21-7-8-22-12-4-3-10(15)9-11(12)17-14(20)16-6-5-13(18)19/h3-4,9H,2,5-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVIMJSZDNLAPZDY-UHFFFAOYSA-N
XLogP2.46
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 110930838
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
3-amino-N-(5-bromo-2-ethoxyphenyl)propanamide
CID 119300663
4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 53338797
(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839110
1-(5-bromo-2-ethoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754866

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid (CID 122089119) is 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid is CCOCCOc1ccc(Br)cc1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is VIMJSZDNLAPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5/c1-2-21-7-8-22-12-4-3-10(15)9-11(12)17-14(20)16-6-5-13(18)19/h3-4,9H,2,5-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid?
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid has a molecular weight of 375.22 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122089119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).