(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one

C25H26N2O4 — CID 11048031

IUPAC(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H](N)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-20-14-12-19(13-15-20)27-22(21(26)23(28)18-10-6-3-7-11-18)24(25(27)29)31-16-17-8-4-2-5-9-17/h2-15,21-24,28H,16,26H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyMEUPRPNCWFDAIZ-NEWJYFPISA-N
MW418.49 g/mol
LogP3.06
Rot. Bonds8

About (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one

(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one (PubChem CID 11048031) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
PubChem CID11048031
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H](N)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-20-14-12-19(13-15-20)27-22(21(26)23(28)18-10-6-3-7-11-18)24(25(27)29)31-16-17-8-4-2-5-9-17/h2-15,21-24,28H,16,26H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyMEUPRPNCWFDAIZ-NEWJYFPISA-N
XLogP3.06
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
(3R,4S)-1-(4-methoxyphenyl)-3-phenylmethoxy-4-(1,3-thiazol-4-yl)azetidin-2-one
CID 10361544
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10042688
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
ethyl 4-oxo-1-phenyl-3-phenylmethoxyazetidine-2-carboxylate
CID 102569820

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one (CID 11048031) is (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one is COc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@H](N)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
The InChIKey is MEUPRPNCWFDAIZ-NEWJYFPISA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-20-14-12-19(13-15-20)27-22(21(26)23(28)18-10-6-3-7-11-18)24(25(27)29)31-16-17-8-4-2-5-9-17/h2-15,21-24,28H,16,26H2,1H3/t21-,22-,23-,24+/m0/s1.
What are the key properties of (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one?
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 11048031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).