3-[2-(2-bromophenoxy)propanoylamino]butanoic acid

C13H16BrNO4 — CID 119221619

IUPAC3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)Oc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(7-12(16)17)15-13(18)9(2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQATGIKOIRJYBTQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.20
Rot. Bonds6

About 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid

3-[2-(2-bromophenoxy)propanoylamino]butanoic acid (PubChem CID 119221619) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
PubChem CID119221619
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)Oc1ccccc1Br
InChIInChI=1S/C13H16BrNO4/c1-8(7-12(16)17)15-13(18)9(2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyQATGIKOIRJYBTQ-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
(2R)-2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119368498
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119170475
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
CID 120522773
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199829

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid?
The IUPAC name of 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid (CID 119221619) is 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)C(C)Oc1ccccc1Br.
What is the InChIKey of 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid?
The InChIKey is QATGIKOIRJYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(7-12(16)17)15-13(18)9(2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid?
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 119221619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).