methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate

C12H14BrNO3 — CID 11141099

IUPACmethyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1Br)NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-5-3-4-6-10(9)13/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGOTJXTQCPXGIHR-NSHDSACASA-N
MW300.15 g/mol
LogP1.67
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate

methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate (PubChem CID 11141099) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate
PubChem CID11141099
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1Br)NC(C)=O
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-5-3-4-6-10(9)13/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGOTJXTQCPXGIHR-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate (CID 11141099) is methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate is COC(=O)[C@H](Cc1ccccc1Br)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate?
The InChIKey is GOTJXTQCPXGIHR-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(15)14-11(12(16)17-2)7-9-5-3-4-6-10(9)13/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate?
methyl (2S)-2-acetamido-3-(2-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 (2S)-2-acetamido-3-(2-bromophenyl)propanoate is sourced from PubChem (CID 11141099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).