3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C18H18BrNO4 — CID 175256757

IUPAC3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-20(18(23)24-12-13-5-3-2-4-6-13)16(11-17(21)22)14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,22)
InChIKeyUVIFECASDILEIR-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.23
Rot. Bonds6

About 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 175256757) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID175256757
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-20(18(23)24-12-13-5-3-2-4-6-13)16(11-17(21)22)14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,22)
InChIKeyUVIFECASDILEIR-UHFFFAOYSA-N
XLogP4.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
benzyl N-methyl-N-[1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 2760536
benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 7022446
benzyl N,N-dimethylcarbamate
CID 12963450
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 175256757) is 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)C(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is UVIFECASDILEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-20(18(23)24-12-13-5-3-2-4-6-13)16(11-17(21)22)14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 175256757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).