2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid

C12H14BrNO4 — CID 110495130

IUPAC2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-8(12(16)17)18-7-6-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZOQYGGKOVCVMZ-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.67
Rot. Bonds6

About 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid

2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid (PubChem CID 110495130) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid
PubChem CID110495130
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-8(12(16)17)18-7-6-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZOQYGGKOVCVMZ-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100328
2-bromo-N-[2-(2-bromoethoxy)ethyl]benzamide
CID 114309215
2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 110495256
2-bromo-N-(4-bromopentyl)benzamide
CID 106131142
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
2-bromo-N-[2-(3-ethoxyphenoxy)ethyl]benzamide
CID 113100580
2-[2-[(4-iodobenzoyl)amino]ethoxy]propanoic acid
CID 110495219
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324
2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
2-bromo-N-(2-cyclopentyloxyethyl)benzamide
CID 55151515
2-(methylamino)-N-(2-propan-2-yloxyethyl)benzamide
CID 113450456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid (CID 110495130) is 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid is CC(OCCNC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid?
The InChIKey is YZOQYGGKOVCVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-8(12(16)17)18-7-6-14-11(15)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid?
2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid is sourced from PubChem (CID 110495130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).