2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate

C19H27NO5 — CID 10020730

IUPAC2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(21)23-11-10-16-17(24-16)15(12-14-8-6-5-7-9-14)20-18(22)25-19(2,3)4/h5-9,15-17H,10-12H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyZOLOSWNSKJHJAM-ULQDDVLXSA-N
MW349.43 g/mol
LogP2.84
Rot. Bonds7

About 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate

2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate (PubChem CID 10020730) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate
PubChem CID10020730
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(21)23-11-10-16-17(24-16)15(12-14-8-6-5-7-9-14)20-18(22)25-19(2,3)4/h5-9,15-17H,10-12H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1
InChIKeyZOLOSWNSKJHJAM-ULQDDVLXSA-N
XLogP2.84
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R,3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]acetate
CID 15195007
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate?
The IUPAC name of 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate (CID 10020730) is 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate is CC(=O)OCC[C@@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate?
The InChIKey is ZOLOSWNSKJHJAM-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(21)23-11-10-16-17(24-16)15(12-14-8-6-5-7-9-14)20-18(22)25-19(2,3)4/h5-9,15-17H,10-12H2,1-4H3,(H,20,22)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate?
2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate has a molecular weight of 349.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]ethyl acetate is sourced from PubChem (CID 10020730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).