[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate

C36H37NO6 — CID 15386262

IUPAC[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1[C@H](COC(=O)COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H37NO6/c1-27(31-20-12-5-13-21-31)37-34(35(36(37)39)43-24-30-18-10-4-11-19-30)32(41-23-29-16-8-3-9-17-29)25-42-33(38)26-40-22-28-14-6-2-7-15-28/h2-21,27,32,34-35H,22-26H2,1H3/t27-,32-,34+,35-/m0/s1
InChIKeySSTJFGXHGQXFOL-CHLRLSGISA-N
MW579.69 g/mol
LogP5.89
Rot. Bonds15

About [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate

[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate (PubChem CID 15386262) has the molecular formula C36H37NO6 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
PubChem CID15386262
Molecular FormulaC36H37NO6
Molecular Weight579.69 g/mol
Exact Mass579.26
IUPAC Name[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1[C@H](COC(=O)COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H37NO6/c1-27(31-20-12-5-13-21-31)37-34(35(36(37)39)43-24-30-18-10-4-11-19-30)32(41-23-29-16-8-3-9-17-29)25-42-33(38)26-40-22-28-14-6-2-7-15-28/h2-21,27,32,34-35H,22-26H2,1H3/t27-,32-,34+,35-/m0/s1
InChIKeySSTJFGXHGQXFOL-CHLRLSGISA-N
XLogP5.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
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CID 25180053
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid
CID 137359506
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
CID 71575479
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CID 22953611
(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
CID 102305105
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
CID 70649765
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate?
The IUPAC name of [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate (CID 15386262) is [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate.
What is the SMILES notation for [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate?
The canonical SMILES for [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate is C[C@@H](c1ccccc1)N1C(=O)[C@@H](OCc2ccccc2)[C@H]1[C@H](COC(=O)COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate?
The InChIKey is SSTJFGXHGQXFOL-CHLRLSGISA-N. The full InChI is InChI=1S/C36H37NO6/c1-27(31-20-12-5-13-21-31)37-34(35(36(37)39)43-24-30-18-10-4-11-19-30)32(41-23-29-16-8-3-9-17-29)25-42-33(38)26-40-22-28-14-6-2-7-15-28/h2-21,27,32,34-35H,22-26H2,1H3/t27-,32-,34+,35-/m0/s1.
What are the key properties of [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate?
[(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate has a molecular weight of 579.69 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3S)-4-oxo-1-[(1S)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 15386262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).