3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid

C15H18BrNO3 — CID 120516132

IUPAC3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
SMILESCC1(C)CC1C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-15(2)8-11(15)14(20)17-12(7-13(18)19)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyWDXHAMHFMSLSKJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.13
Rot. Bonds5

About 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid

3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid (PubChem CID 120516132) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
PubChem CID120516132
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
SMILESCC1(C)CC1C(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-15(2)8-11(15)14(20)17-12(7-13(18)19)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyWDXHAMHFMSLSKJ-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid
CID 125149977
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
3-[1-(4-bromophenyl)propylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550181
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
3-(4-methylsulfanylphenyl)-3-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 120688333
(3R)-3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97209280
3-(4-bromophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 75417900
3-(4-bromophenyl)-3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]propanoic acid
CID 120516143

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid (CID 120516132) is 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid is CC1(C)CC1C(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is WDXHAMHFMSLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-15(2)8-11(15)14(20)17-12(7-13(18)19)9-3-5-10(16)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 120516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).