methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate

C12H14BrNO3 — CID 10968577

IUPACmethyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyDJGNZNWTUQNDRV-LLVKDONJSA-N
MW300.15 g/mol
LogP1.67
Rot. Bonds4

About methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate

methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate (PubChem CID 10968577) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate
PubChem CID10968577
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyDJGNZNWTUQNDRV-LLVKDONJSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate (CID 10968577) is methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate is COC(=O)[C@@H](Cc1ccc(Br)cc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate?
The InChIKey is DJGNZNWTUQNDRV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate?
methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate has a molecular weight of 300.15 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 10968577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).