phenacyl 2-amino-3-hydroxybutanoate

C12H15NO4 — CID 67250554

IUPACphenacyl 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)11(13)12(16)17-7-10(15)9-5-3-2-4-6-9/h2-6,8,11,14H,7,13H2,1H3
InChIKeyIZOAWLYUKWNVMH-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.12
Rot. Bonds5

About phenacyl 2-amino-3-hydroxybutanoate

phenacyl 2-amino-3-hydroxybutanoate (PubChem CID 67250554) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is phenacyl 2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Namephenacyl 2-amino-3-hydroxybutanoate
PubChem CID67250554
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namephenacyl 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)11(13)12(16)17-7-10(15)9-5-3-2-4-6-9/h2-6,8,11,14H,7,13H2,1H3
InChIKeyIZOAWLYUKWNVMH-UHFFFAOYSA-N
XLogP0.12
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-amino-3-hydroxybutanoate?
The IUPAC name of phenacyl 2-amino-3-hydroxybutanoate (CID 67250554) is phenacyl 2-amino-3-hydroxybutanoate.
What is the SMILES notation for phenacyl 2-amino-3-hydroxybutanoate?
The canonical SMILES for phenacyl 2-amino-3-hydroxybutanoate is CC(O)C(N)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-amino-3-hydroxybutanoate?
The InChIKey is IZOAWLYUKWNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)11(13)12(16)17-7-10(15)9-5-3-2-4-6-9/h2-6,8,11,14H,7,13H2,1H3.
What are the key properties of phenacyl 2-amino-3-hydroxybutanoate?
phenacyl 2-amino-3-hydroxybutanoate has a molecular weight of 237.25 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-amino-3-hydroxybutanoate is sourced from PubChem (CID 67250554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).