3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid

C15H16BrNO3 — CID 166226946

IUPAC3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NCc1cc(Br)co1
InChIInChI=1S/C15H16BrNO3/c1-10-4-2-3-5-13(10)14(7-15(18)19)17-8-12-6-11(16)9-20-12/h2-6,9,14,17H,7-8H2,1H3,(H,18,19)
InChIKeyAJXUJBSWGGOOEJ-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.66
Rot. Bonds6

About 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid

3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid (PubChem CID 166226946) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid
PubChem CID166226946
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)NCc1cc(Br)co1
InChIInChI=1S/C15H16BrNO3/c1-10-4-2-3-5-13(10)14(7-15(18)19)17-8-12-6-11(16)9-20-12/h2-6,9,14,17H,7-8H2,1H3,(H,18,19)
InChIKeyAJXUJBSWGGOOEJ-UHFFFAOYSA-N
XLogP3.66
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-[(3-methylfuran-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 99851595
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
(3R)-3-(2,3-dimethylphenyl)-3-(furo[3,2-c]pyridin-2-ylmethylamino)propanoic acid
CID 166240271
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 104608478
3-(2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
CID 78071828
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 120532079
(3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 129415150

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid (CID 166226946) is 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CC(=O)O)NCc1cc(Br)co1.
What is the InChIKey of 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is AJXUJBSWGGOOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10-4-2-3-5-13(10)14(7-15(18)19)17-8-12-6-11(16)9-20-12/h2-6,9,14,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid?
3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 338.20 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromofuran-2-yl)methylamino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 166226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).