2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H24BrN3O4 — CID 53348039

IUPAC2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)OCCc1ccccc1
InChIInChI=1S/C22H24BrN3O4/c23-20-14-18(30-26-20)15-24-21(27)19(13-17-9-5-2-6-10-17)25-22(28)29-12-11-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,24,27)(H,25,28)/t18?,19-/m0/s1
InChIKeyXYDZDDSFNXMHPE-GGYWPGCISA-N
MW474.36 g/mol
LogP3.18
Rot. Bonds9

About 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 53348039) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID53348039
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Name2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)OCCc1ccccc1
InChIInChI=1S/C22H24BrN3O4/c23-20-14-18(30-26-20)15-24-21(27)19(13-17-9-5-2-6-10-17)25-22(28)29-12-11-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,24,27)(H,25,28)/t18?,19-/m0/s1
InChIKeyXYDZDDSFNXMHPE-GGYWPGCISA-N
XLogP3.18
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 53348039) is 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XYDZDDSFNXMHPE-GGYWPGCISA-N. The full InChI is InChI=1S/C22H24BrN3O4/c23-20-14-18(30-26-20)15-24-21(27)19(13-17-9-5-2-6-10-17)25-22(28)29-12-11-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,24,27)(H,25,28)/t18?,19-/m0/s1.
What are the key properties of 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 474.36 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 53348039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).