tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate

C27H35N2O8P — CID 11376235

IUPACtert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
SMILESCOP(=O)(OC)C(C(=O)OC(C)(C)C)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1CC(O)c1ccccc1
InChIInChI=1S/C27H35N2O8P/c1-27(2,3)37-26(33)25(38(34,35-4)36-5)29-20(17-21(30)19-14-10-7-11-15-19)23(24(29)32)28-22(31)16-18-12-8-6-9-13-18/h6-15,20-21,23,25,30H,16-17H2,1-5H3,(H,28,31)/t20-,21?,23-,25?/m1/s1
InChIKeyBBCKEWLUBLAEEF-GLBHEDCLSA-N
MW546.56 g/mol
LogP3.20
Rot. Bonds11

About tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate

tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate (PubChem CID 11376235) has the molecular formula C27H35N2O8P and a molecular weight of 546.56 g/mol. Its IUPAC name is tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
PubChem CID11376235
Molecular FormulaC27H35N2O8P
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC Nametert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate
SMILESCOP(=O)(OC)C(C(=O)OC(C)(C)C)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1CC(O)c1ccccc1
InChIInChI=1S/C27H35N2O8P/c1-27(2,3)37-26(33)25(38(34,35-4)36-5)29-20(17-21(30)19-14-10-7-11-15-19)23(24(29)32)28-22(31)16-18-12-8-6-9-13-18/h6-15,20-21,23,25,30H,16-17H2,1-5H3,(H,28,31)/t20-,21?,23-,25?/m1/s1
InChIKeyBBCKEWLUBLAEEF-GLBHEDCLSA-N
XLogP3.20
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
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CID 88795978
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (6S)-3,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54386396
(2S,3S)-N-dimethoxyphosphoryl-2-methyl-4-oxo-3-[(2-phenylacetyl)amino]azetidine-1-carboxamide
CID 57314937
tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate
CID 86752308
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate (CID 11376235) is tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate is COP(=O)(OC)C(C(=O)OC(C)(C)C)N1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@H]1CC(O)c1ccccc1.
What is the InChIKey of tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
The InChIKey is BBCKEWLUBLAEEF-GLBHEDCLSA-N. The full InChI is InChI=1S/C27H35N2O8P/c1-27(2,3)37-26(33)25(38(34,35-4)36-5)29-20(17-21(30)19-14-10-7-11-15-19)23(24(29)32)28-22(31)16-18-12-8-6-9-13-18/h6-15,20-21,23,25,30H,16-17H2,1-5H3,(H,28,31)/t20-,21?,23-,25?/m1/s1.
What are the key properties of tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate?
tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate has a molecular weight of 546.56 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-dimethoxyphosphoryl-2-[(2R,3R)-2-(2-hydroxy-2-phenylethyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]acetate is sourced from PubChem (CID 11376235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).