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

C22H24N2O4 — CID 13331759

IUPACmethyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H]1C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-14-5-9-17(10-6-14)24-21(16-7-11-18(27-3)12-8-16)20(22(24)26)23-15(2)13-19(25)28-4/h5-13,20-21,23H,1-4H3/b15-13-/t20-,21+/m0/s1
InChIKeyARHGJDYNWNFSBB-UCWKNAMGSA-N
MW380.44 g/mol
LogP3.13
Rot. Bonds6

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

methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate (PubChem CID 13331759) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
PubChem CID13331759
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H]1C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-14-5-9-17(10-6-14)24-21(16-7-11-18(27-3)12-8-16)20(22(24)26)23-15(2)13-19(25)28-4/h5-13,20-21,23H,1-4H3/b15-13-/t20-,21+/m0/s1
InChIKeyARHGJDYNWNFSBB-UCWKNAMGSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
methyl (Z)-3-[[2-(4-chlorophenyl)-1-hydroxy-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 10686442
methyl 3-[[(2S,3R)-1-benzhydryl-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate
CID 70576719
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
methyl 3-[(1-methyl-2-oxo-4-phenylazetidin-3-yl)amino]but-2-enoate
CID 70574121
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylazetidin-2-one
CID 154585966
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
methyl (E)-3-[[(3R,4S)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]amino]but-2-enoate
CID 70574548

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate (CID 13331759) is methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate is COC(=O)/C=C(/C)N[C@@H]1C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
The InChIKey is ARHGJDYNWNFSBB-UCWKNAMGSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-5-9-17(10-6-14)24-21(16-7-11-18(27-3)12-8-16)20(22(24)26)23-15(2)13-19(25)28-4/h5-13,20-21,23H,1-4H3/b15-13-/t20-,21+/m0/s1.
What are the key properties of methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate?
methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(2R,3S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 13331759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).