2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C17H16BrNO4 — CID 103664223

IUPAC2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)15(16(20)21)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,20,21)
InChIKeyNXXONCAFPJZSOF-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 103664223) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID103664223
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)15(16(20)21)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,20,21)
InChIKeyNXXONCAFPJZSOF-UHFFFAOYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
2-(6-methoxy-3-pyridinyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104985033
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 113235741
2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103714181
benzyl N,N-dimethylcarbamate
CID 12963450
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 103664223) is 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is CN(C(=O)OCc1ccccc1)C(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is NXXONCAFPJZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-19(17(22)23-11-12-5-3-2-4-6-12)15(16(20)21)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,20,21).
What are the key properties of 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 378.22 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103664223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).