dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate

C19H25NO8S — CID 102497924

IUPACdimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H]([C@H](O)COCc2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C19H25NO8S/c1-26-18(22)17(19(23)27-2)15-10-9-14(20(15)29(3,24)25)16(21)12-28-11-13-7-5-4-6-8-13/h4-10,14-17,21H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyAKOJWEZQTHMRET-OWCLPIDISA-N
MW427.48 g/mol
LogP0.09
Rot. Bonds9

About dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate

dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate (PubChem CID 102497924) has the molecular formula C19H25NO8S and a molecular weight of 427.48 g/mol. Its IUPAC name is dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate
PubChem CID102497924
Molecular FormulaC19H25NO8S
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Namedimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H]([C@H](O)COCc2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C19H25NO8S/c1-26-18(22)17(19(23)27-2)15-10-9-14(20(15)29(3,24)25)16(21)12-28-11-13-7-5-4-6-8-13/h4-10,14-17,21H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyAKOJWEZQTHMRET-OWCLPIDISA-N
XLogP0.09
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate (CID 102497924) is dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H]([C@H](O)COCc2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate?
The InChIKey is AKOJWEZQTHMRET-OWCLPIDISA-N. The full InChI is InChI=1S/C19H25NO8S/c1-26-18(22)17(19(23)27-2)15-10-9-14(20(15)29(3,24)25)16(21)12-28-11-13-7-5-4-6-8-13/h4-10,14-17,21H,11-12H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate?
dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate has a molecular weight of 427.48 g/mol, XLogP of 0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,5R)-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]-1-methylsulfonyl-2,5-dihydropyrrol-2-yl]propanedioate is sourced from PubChem (CID 102497924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).