methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate

C28H28N2O4 — CID 70576719

IUPACmethyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O4/c1-19(18-24(31)34-3)29-25-27(22-14-16-23(33-2)17-15-22)30(28(25)32)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,25-27,29H,1-3H3/t25-,27+/m1/s1
InChIKeyMLBKQIJBNSYYTL-VPUSJEBWSA-N
MW456.54 g/mol
LogP4.40
Rot. Bonds8

About methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate

methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate (PubChem CID 70576719) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
PubChem CID70576719
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namemethyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O4/c1-19(18-24(31)34-3)29-25-27(22-14-16-23(33-2)17-15-22)30(28(25)32)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,25-27,29H,1-3H3/t25-,27+/m1/s1
InChIKeyMLBKQIJBNSYYTL-VPUSJEBWSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 13331759
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
CID 70574121
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 10686442
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
(3R,4S)-3-amino-1-benzhydryl-4-(4-methoxyphenyl)azetidin-2-one
CID 54028985
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
methyl (Z)-3-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 51032017
[(1R)-2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1-phenylethyl] acetate
CID 59894606
1-[bis(4-methoxyphenyl)methyl]-3-ethenyl-4-oxoazetidine-2-carboxylic acid
CID 13232006
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate (CID 70576719) is methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate is COC(=O)C=C(C)N[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The InChIKey is MLBKQIJBNSYYTL-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-19(18-24(31)34-3)29-25-27(22-14-16-23(33-2)17-15-22)30(28(25)32)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,25-27,29H,1-3H3/t25-,27+/m1/s1.
What are the key properties of methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).