methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate

C29H27NO7 — CID 11081633

IUPACmethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO7/c1-19(31)37-29(21-15-9-5-10-16-21,22-17-11-6-12-18-22)25-23(27(33)35-2)26(32)30(25)24(28(34)36-3)20-13-7-4-8-14-20/h4-18,23-25H,1-3H3/t23-,24+,25+/m1/s1
InChIKeyHACMMHASNOMSBK-DSITVLBTSA-N
MW501.54 g/mol
LogP3.41
Rot. Bonds8

About methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate (PubChem CID 11081633) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
PubChem CID11081633
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO7/c1-19(31)37-29(21-15-9-5-10-16-21,22-17-11-6-12-18-22)25-23(27(33)35-2)26(32)30(25)24(28(34)36-3)20-13-7-4-8-14-20/h4-18,23-25H,1-3H3/t23-,24+,25+/m1/s1
InChIKeyHACMMHASNOMSBK-DSITVLBTSA-N
XLogP3.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

benzyl 4,4-dimethyl-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-phenethylazetidin-1-yl)pentanoate
CID 44428413
Benzoic acid 1-benzoyl-3-benzyl-4-oxo-azetidin-2-ylmethyl ester
CID 10787095
methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate
CID 10961222
tert-butyl (2R,3S,5S,6R)-8-oxo-2,5,6-triphenyl-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
CID 11102498
tert-butyl (2S)-2-[(3R,4S)-2-oxo-4-phenyl-3-phenylmethoxyazetidin-1-yl]propanoate
CID 13433758
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
Methyl 3-[2,2-diphenylethenyl-(2-methoxy-2-oxo-1-phenylethyl)amino]-3-oxopropanoate
CID 85346966
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 101032646
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-methoxycarbonylphenyl)azetidine-2,2-dicarboxylate
CID 101515485
Benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
CID 135023630
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135067818
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135068028

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate (CID 11081633) is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate is COC(=O)[C@H]1C(=O)N([C@H](C(=O)OC)c2ccccc2)[C@@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate?
The InChIKey is HACMMHASNOMSBK-DSITVLBTSA-N. The full InChI is InChI=1S/C29H27NO7/c1-19(31)37-29(21-15-9-5-10-16-21,22-17-11-6-12-18-22)25-23(27(33)35-2)26(32)30(25)24(28(34)36-3)20-13-7-4-8-14-20/h4-18,23-25H,1-3H3/t23-,24+,25+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate?
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 11081633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).