3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid

C15H20BrNO4 — CID 119189919

IUPAC3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-11(2)9-17(7-6-15(19)20)14(18)10-21-13-5-3-4-12(16)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNJMLLGYNFHTDMF-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.79
Rot. Bonds8

About 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119189919) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119189919
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-11(2)9-17(7-6-15(19)20)14(18)10-21-13-5-3-4-12(16)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNJMLLGYNFHTDMF-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-fluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190370
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
3-[ethyl-[2-(3-methylphenoxy)acetyl]amino]propanoic acid
CID 54899163
2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide
CID 115691544
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
3-[[2-(2,4-difluorophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190401
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
2-(3-bromophenoxy)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 8919159
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-phenoxyacetamide
CID 60654576
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid (CID 119189919) is 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)COc1cccc(Br)c1.
What is the InChIKey of 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is NJMLLGYNFHTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-11(2)9-17(7-6-15(19)20)14(18)10-21-13-5-3-4-12(16)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119189919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).