cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate

C13H14N2O3 — CID 69044856

IUPACcyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate
SMILESCC(=O)c1ccc(C[C@H](N)C(=O)OCC#N)cc1
InChIInChI=1S/C13H14N2O3/c1-9(16)11-4-2-10(3-5-11)8-12(15)13(17)18-7-6-14/h2-5,12H,7-8,15H2,1H3/t12-/m0/s1
InChIKeyLFFJZGYFTYIIDY-LBPRGKRZSA-N
MW246.27 g/mol
LogP0.83
Rot. Bonds5

About cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate

cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate (PubChem CID 69044856) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate
PubChem CID69044856
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namecyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate
SMILESCC(=O)c1ccc(C[C@H](N)C(=O)OCC#N)cc1
InChIInChI=1S/C13H14N2O3/c1-9(16)11-4-2-10(3-5-11)8-12(15)13(17)18-7-6-14/h2-5,12H,7-8,15H2,1H3/t12-/m0/s1
InChIKeyLFFJZGYFTYIIDY-LBPRGKRZSA-N
XLogP0.83
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate?
The IUPAC name of cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate (CID 69044856) is cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate.
What is the SMILES notation for cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate?
The canonical SMILES for cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate is CC(=O)c1ccc(C[C@H](N)C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate?
The InChIKey is LFFJZGYFTYIIDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)11-4-2-10(3-5-11)8-12(15)13(17)18-7-6-14/h2-5,12H,7-8,15H2,1H3/t12-/m0/s1.
What are the key properties of cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate?
cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate has a molecular weight of 246.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate is sourced from PubChem (CID 69044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).