methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate

C27H31NO7 — CID 135068329

IUPACmethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate
SMILESCCOC(=O)C(C(C)C)N1C(=O)[C@H](C(=O)OC)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO7/c1-6-34-26(32)22(17(2)3)28-23(21(24(28)30)25(31)33-5)27(35-18(4)29,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17,21-23H,6H2,1-5H3/t21-,22?,23+/m1/s1
InChIKeyOEVWHSBCQMDDEK-CTDXOEGXSA-N
MW481.55 g/mol
LogP3.08
Rot. Bonds9

About methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate (PubChem CID 135068329) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate
PubChem CID135068329
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate
SMILESCCOC(=O)C(C(C)C)N1C(=O)[C@H](C(=O)OC)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO7/c1-6-34-26(32)22(17(2)3)28-23(21(24(28)30)25(31)33-5)27(35-18(4)29,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17,21-23H,6H2,1-5H3/t21-,22?,23+/m1/s1
InChIKeyOEVWHSBCQMDDEK-CTDXOEGXSA-N
XLogP3.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.08
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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Related Compounds

O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 15547238
[(S)-1-((2S,3S)-2-tert-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395047
[(S)-1-((2S,3S)-2-Isobutoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395048
O1-benzyl O2-tert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009563
2-Azetidinecarboxylic acid, 1-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-4-oxo-, phenylmethyl ester
CID 5278767
benzyl (2R,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 134924045
benzhydryl 2-[(3R)-2-acetyloxy-3-[(1R)-1-fluoroethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 13799858
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
benzyl (2S,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 12164884
benzyl (2S,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 12164885
benzyl (2R,3S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 12164886

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate (CID 135068329) is methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate is CCOC(=O)C(C(C)C)N1C(=O)[C@H](C(=O)OC)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate?
The InChIKey is OEVWHSBCQMDDEK-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H31NO7/c1-6-34-26(32)22(17(2)3)28-23(21(24(28)30)25(31)33-5)27(35-18(4)29,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-17,21-23H,6H2,1-5H3/t21-,22?,23+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate?
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.08, 9 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-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 135068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).