3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid

C13H16BrNO4 — CID 119192481

IUPAC3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
SMILESCOCCC(=O)NC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-19-6-5-12(16)15-11(8-13(17)18)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXQGBIOYFYOIUSD-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.12
Rot. Bonds7

About 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid

3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid (PubChem CID 119192481) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
PubChem CID119192481
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
SMILESCOCCC(=O)NC(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-19-6-5-12(16)15-11(8-13(17)18)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXQGBIOYFYOIUSD-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
(3R)-3-(3-bromophenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 100633806
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 43358425
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid (CID 119192481) is 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid is COCCC(=O)NC(CC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
The InChIKey is XQGBIOYFYOIUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-19-6-5-12(16)15-11(8-13(17)18)9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid?
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid is sourced from PubChem (CID 119192481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).