ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate

C20H27NO8S — CID 101129074

IUPACethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C20H27NO8S/c1-7-27-18(23)16-13(3)15(17(22)28-16)21(19(24)29-20(4,5)6)30(25,26)14-10-8-12(2)9-11-14/h8-11,13,15-16H,7H2,1-6H3/t13-,15-,16-/m1/s1
InChIKeySMNUKYVQHNQOTE-FVQBIDKESA-N
MW441.50 g/mol
LogP2.41
Rot. Bonds5

About ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate

ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate (PubChem CID 101129074) has the molecular formula C20H27NO8S and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
PubChem CID101129074
Molecular FormulaC20H27NO8S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Nameethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C20H27NO8S/c1-7-27-18(23)16-13(3)15(17(22)28-16)21(19(24)29-20(4,5)6)30(25,26)14-10-8-12(2)9-11-14/h8-11,13,15-16H,7H2,1-6H3/t13-,15-,16-/m1/s1
InChIKeySMNUKYVQHNQOTE-FVQBIDKESA-N
XLogP2.41
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonylamino]-5-oxooxolane-2-carboxylate
CID 11210015
Dimethyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59456433
1-Tert-butyl 2-methyl 5-oxo-4-[2-(toluene-4-sulfonyloxy)ethoxy]-pyrrolidine-1,2-dicarboxylate
CID 59456436
dimethyl (2S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59575465
1-O-tert-butyl 2-O-methyl (4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate
CID 88924657
CID 88924912
CID 88924912
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-oxopyrrolidine-1,2-dicarboxylate
CID 166466461
dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 167425083
1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate
CID 11103274
(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 41447398
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 53389151
dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 101229929

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate (CID 101129074) is ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate is CCOC(=O)[C@@H]1OC(=O)[C@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)[C@H]1C.
What is the InChIKey of ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate?
The InChIKey is SMNUKYVQHNQOTE-FVQBIDKESA-N. The full InChI is InChI=1S/C20H27NO8S/c1-7-27-18(23)16-13(3)15(17(22)28-16)21(19(24)29-20(4,5)6)30(25,26)14-10-8-12(2)9-11-14/h8-11,13,15-16H,7H2,1-6H3/t13-,15-,16-/m1/s1.
What are the key properties of ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate?
ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 101129074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).