(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide

C13H16BrN3O2 — CID 155511634

IUPAC(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide
SMILESN[C@H](C(=O)NCCc1ccccc1)[C@@H]1CC(Br)=NO1
InChIInChI=1S/C13H16BrN3O2/c14-11-8-10(19-17-11)12(15)13(18)16-7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2,(H,16,18)/t10-,12-/m0/s1
InChIKeyYPIQSXYFQTXOKS-JQWIXIFHSA-N
MW326.19 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide

(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 155511634) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID155511634
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide
SMILESN[C@H](C(=O)NCCc1ccccc1)[C@@H]1CC(Br)=NO1
InChIInChI=1S/C13H16BrN3O2/c14-11-8-10(19-17-11)12(15)13(18)16-7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2,(H,16,18)/t10-,12-/m0/s1
InChIKeyYPIQSXYFQTXOKS-JQWIXIFHSA-N
XLogP1.17
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide (CID 155511634) is (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide is N[C@H](C(=O)NCCc1ccccc1)[C@@H]1CC(Br)=NO1.
What is the InChIKey of (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is YPIQSXYFQTXOKS-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-11-8-10(19-17-11)12(15)13(18)16-7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2,(H,16,18)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide?
(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 326.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 155511634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).