methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate

C18H18BrNO3 — CID 134948255

IUPACmethyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)[C@@](Cc1ccc(Br)cc1)(C(N)=O)c1ccc(C)cc1
InChIInChI=1S/C18H18BrNO3/c1-12-3-7-14(8-4-12)18(16(20)21,17(22)23-2)11-13-5-9-15(19)10-6-13/h3-10H,11H2,1-2H3,(H2,20,21)/t18-/m1/s1
InChIKeyJLFADAAYZTXCAF-GOSISDBHSA-N
MW376.25 g/mol
LogP2.90
Rot. Bonds5

About methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate

methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate (PubChem CID 134948255) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
PubChem CID134948255
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Namemethyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)[C@@](Cc1ccc(Br)cc1)(C(N)=O)c1ccc(C)cc1
InChIInChI=1S/C18H18BrNO3/c1-12-3-7-14(8-4-12)18(16(20)21,17(22)23-2)11-13-5-9-15(19)10-6-13/h3-10H,11H2,1-2H3,(H2,20,21)/t18-/m1/s1
InChIKeyJLFADAAYZTXCAF-GOSISDBHSA-N
XLogP2.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate
CID 139122692
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
2-amino-N-[2-(4-bromophenyl)-2-hydroxy-2-(4-methylphenyl)ethyl]-N-methylacetamide
CID 170614484
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 58354452
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate (CID 134948255) is methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate is COC(=O)[C@@](Cc1ccc(Br)cc1)(C(N)=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is JLFADAAYZTXCAF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-12-3-7-14(8-4-12)18(16(20)21,17(22)23-2)11-13-5-9-15(19)10-6-13/h3-10H,11H2,1-2H3,(H2,20,21)/t18-/m1/s1.
What are the key properties of methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate?
methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 376.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 134948255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).