methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate

C21H26N2O6S — CID 10694133

IUPACmethyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate
SMILESCOC(=O)[C@@H](N)[C@H](O)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O6S/c1-13-9-11-16(12-10-13)30(26,27)23-14(2)19(15-7-5-4-6-8-15)29-20(23)18(24)17(22)21(25)28-3/h4-12,14,17-20,24H,22H2,1-3H3/t14-,17-,18-,19-,20-/m0/s1
InChIKeyOEDQPUBEEOTSRG-HVRBKMHZSA-N
MW434.51 g/mol
LogP1.33
Rot. Bonds6

About methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate

methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate (PubChem CID 10694133) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate
PubChem CID10694133
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate
SMILESCOC(=O)[C@@H](N)[C@H](O)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O6S/c1-13-9-11-16(12-10-13)30(26,27)23-14(2)19(15-7-5-4-6-8-15)29-20(23)18(24)17(22)21(25)28-3/h4-12,14,17-20,24H,22H2,1-3H3/t14-,17-,18-,19-,20-/m0/s1
InChIKeyOEDQPUBEEOTSRG-HVRBKMHZSA-N
XLogP1.33
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate with MolForge

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Related Compounds

1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
CID 14644397
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate (CID 10694133) is methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate is COC(=O)[C@@H](N)[C@H](O)[C@@H]1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate?
The InChIKey is OEDQPUBEEOTSRG-HVRBKMHZSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-13-9-11-16(12-10-13)30(26,27)23-14(2)19(15-7-5-4-6-8-15)29-20(23)18(24)17(22)21(25)28-3/h4-12,14,17-20,24H,22H2,1-3H3/t14-,17-,18-,19-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate?
methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate has a molecular weight of 434.51 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate is sourced from PubChem (CID 10694133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).