3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid

C15H20BrNO3 — CID 119188774

IUPAC3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
SMILESCCCC(C)C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-3-4-10(2)15(20)17-13(9-14(18)19)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXUNZGBURRVXUOI-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.52
Rot. Bonds7

About 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid

3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid (PubChem CID 119188774) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
PubChem CID119188774
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
SMILESCCCC(C)C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-3-4-10(2)15(20)17-13(9-14(18)19)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXUNZGBURRVXUOI-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylpentanamide
CID 113258887
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
(2S)-2-acetamido-N-[(1R)-1-(4-bromophenyl)ethyl]pentanamide
CID 94033059
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
CID 119169664
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 120516132
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid (CID 119188774) is 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid is CCCC(C)C(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid?
The InChIKey is XUNZGBURRVXUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-4-10(2)15(20)17-13(9-14(18)19)11-5-7-12(16)8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid?
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid is sourced from PubChem (CID 119188774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).