methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate

C28H30N2O6 — CID 10648767

IUPACmethyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](Nc1ccc(OC)cc1)[C@H]1[C@@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H30N2O6/c1-34-22-15-13-21(14-16-22)29-23(26(28(33)35-2)36-18-20-11-7-4-8-12-20)24-25(31)27(32)30(24)17-19-9-5-3-6-10-19/h3-16,23-26,29,31H,17-18H2,1-2H3/t23-,24-,25+,26+/m0/s1
InChIKeyJKMCKAWESRXHLB-QEGGNFSNSA-N
MW490.56 g/mol
LogP3.01
Rot. Bonds11

About methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate

methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate (PubChem CID 10648767) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate
PubChem CID10648767
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namemethyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](Nc1ccc(OC)cc1)[C@H]1[C@@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H30N2O6/c1-34-22-15-13-21(14-16-22)29-23(26(28(33)35-2)36-18-20-11-7-4-8-12-20)24-25(31)27(32)30(24)17-19-9-5-3-6-10-19/h3-16,23-26,29,31H,17-18H2,1-2H3/t23-,24-,25+,26+/m0/s1
InChIKeyJKMCKAWESRXHLB-QEGGNFSNSA-N
XLogP3.01
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119732
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
CID 11677658
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
[(3S,3aS,6aS)-1-benzyl-5-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-3-yl] N-(4-methoxyphenyl)carbamate
CID 146120008
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
CID 23643610
benzyl N-[(1S)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 100979222
benzyl N-[(1R)-1-[(3R,4S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidin-3-yl]-2,2-dimethylpropyl]carbamate
CID 10576904
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate?
The IUPAC name of methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate (CID 10648767) is methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate is COC(=O)[C@H](OCc1ccccc1)[C@@H](Nc1ccc(OC)cc1)[C@H]1[C@@H](O)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate?
The InChIKey is JKMCKAWESRXHLB-QEGGNFSNSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-34-22-15-13-21(14-16-22)29-23(26(28(33)35-2)36-18-20-11-7-4-8-12-20)24-25(31)27(32)30(24)17-19-9-5-3-6-10-19/h3-16,23-26,29,31H,17-18H2,1-2H3/t23-,24-,25+,26+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate?
methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate has a molecular weight of 490.56 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(2S,3R)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]-3-(4-methoxyanilino)-2-phenylmethoxypropanoate is sourced from PubChem (CID 10648767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).