methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate

C28H30N2O4 — CID 102261388

IUPACmethyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-28(2,27(32)34-4)25(20-13-9-6-10-14-20)29-23-24(19-11-7-5-8-12-19)30(26(23)31)21-15-17-22(33-3)18-16-21/h5-18,23-25,29H,1-4H3/t23-,24-,25+/m1/s1
InChIKeyBAVRNQVAYQPCMC-SDHSZQHLSA-N
MW458.56 g/mol
LogP4.68
Rot. Bonds8

About methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate

methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate (PubChem CID 102261388) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate
PubChem CID102261388
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namemethyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-28(2,27(32)34-4)25(20-13-9-6-10-14-20)29-23-24(19-11-7-5-8-12-19)30(26(23)31)21-15-17-22(33-3)18-16-21/h5-18,23-25,29H,1-4H3/t23-,24-,25+/m1/s1
InChIKeyBAVRNQVAYQPCMC-SDHSZQHLSA-N
XLogP4.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3S,4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(3S,4R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 159825691
(4S,5S)-4-tert-butyl-1,3-bis(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 10574666
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895
(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 15262819
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate (CID 102261388) is methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)[C@@H](N[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is BAVRNQVAYQPCMC-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-28(2,27(32)34-4)25(20-13-9-6-10-14-20)29-23-24(19-11-7-5-8-12-19)30(26(23)31)21-15-17-22(33-3)18-16-21/h5-18,23-25,29H,1-4H3/t23-,24-,25+/m1/s1.
What are the key properties of methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate?
methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 458.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(3R,4R)-1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 102261388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).