4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid

C13H17BrN2O4 — CID 122079209

IUPAC4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc(Br)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-20-11-6-5-9(14)8-10(11)16-13(19)15-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMBQPTKIASIVPPP-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.83
Rot. Bonds7

About 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid

4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 122079209) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
PubChem CID122079209
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc(Br)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-2-20-11-6-5-9(14)8-10(11)16-13(19)15-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMBQPTKIASIVPPP-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 110930838
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
CID 122089119
4-[(2-ethoxy-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122092537
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
3-amino-N-(5-bromo-2-ethoxyphenyl)propanamide
CID 119300663
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
1-(5-bromo-2-ethoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754866
4-(2,5-diethoxyanilino)butanoic acid
CID 18071438
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid (CID 122079209) is 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid is CCOc1ccc(Br)cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is MBQPTKIASIVPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-20-11-6-5-9(14)8-10(11)16-13(19)15-7-3-4-12(17)18/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid?
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).