2-[2-(4-bromophenoxy)propanoylamino]propanoic acid

C12H14BrNO4 — CID 18837935

IUPAC2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOZLMSUVNAGXCW-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.81
Rot. Bonds5

About 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid

2-[2-(4-bromophenoxy)propanoylamino]propanoic acid (PubChem CID 18837935) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
PubChem CID18837935
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)Oc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOZLMSUVNAGXCW-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-(4-bromophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247071
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
CID 119225124
(2R)-2-(4-bromophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 26218057
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
2-(4-bromophenoxy)-N-(ethylideneamino)propanamide
CID 4633825
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-[2-(3-methoxyphenoxy)propanoylamino]propanoic acid
CID 53264145
(2R)-2-(4-bromophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 92538260

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid (CID 18837935) is 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid is CC(NC(=O)C(C)Oc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid?
The InChIKey is KOZLMSUVNAGXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(12(16)17)14-11(15)8(2)18-10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid?
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 18837935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).