methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate

C23H26N2O5S — CID 11102279

IUPACmethyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
SMILESCOC(=O)[C@@H](C(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C23H26N2O5S/c1-15(2)19(22(27)29-3)25-20(26)18(21(25)31-17-12-8-5-9-13-17)24-23(28)30-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3,(H,24,28)/t18-,19-,21-/m1/s1
InChIKeyVGLBIAVPTSWLKC-SFHLNBCPSA-N
MW442.54 g/mol
LogP3.44
Rot. Bonds8

About methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate

methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate (PubChem CID 11102279) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
PubChem CID11102279
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Namemethyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate
SMILESCOC(=O)[C@@H](C(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C23H26N2O5S/c1-15(2)19(22(27)29-3)25-20(26)18(21(25)31-17-12-8-5-9-13-17)24-23(28)30-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3,(H,24,28)/t18-,19-,21-/m1/s1
InChIKeyVGLBIAVPTSWLKC-SFHLNBCPSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
CID 88521518
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
methyl (3S)-3-[(3R,4S)-2-oxo-4-(2-phenylethenyl)-3-(phenylmethoxycarbonylamino)azetidin-1-yl]pentanoate
CID 70416570

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate (CID 11102279) is methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate is COC(=O)[C@@H](C(C)C)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate?
The InChIKey is VGLBIAVPTSWLKC-SFHLNBCPSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-15(2)19(22(27)29-3)25-20(26)18(21(25)31-17-12-8-5-9-13-17)24-23(28)30-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3,(H,24,28)/t18-,19-,21-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate?
methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate has a molecular weight of 442.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(3R,4R)-2-oxo-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylazetidin-1-yl]butanoate is sourced from PubChem (CID 11102279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).