dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C21H31NO10S — CID 167425083

IUPACdimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](OCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO10S/c1-14-7-9-15(10-8-14)33(26,27)31-12-11-30-17(19(24)29-6)13-16(18(23)28-5)22-20(25)32-21(2,3)4/h7-10,16-17H,11-13H2,1-6H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyMACFXJSCFBTWMY-IRXDYDNUSA-N
MW489.54 g/mol
LogP1.71
Rot. Bonds11

About dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 167425083) has the molecular formula C21H31NO10S and a molecular weight of 489.54 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID167425083
Molecular FormulaC21H31NO10S
Molecular Weight489.54 g/mol
Exact Mass489.17
IUPAC Namedimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](OCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO10S/c1-14-7-9-15(10-8-14)33(26,27)31-12-11-30-17(19(24)29-6)13-16(18(23)28-5)22-20(25)32-21(2,3)4/h7-10,16-17H,11-13H2,1-6H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyMACFXJSCFBTWMY-IRXDYDNUSA-N
XLogP1.71
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 167425083) is dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@H](C[C@H](OCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is MACFXJSCFBTWMY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31NO10S/c1-14-7-9-15(10-8-14)33(26,27)31-12-11-30-17(19(24)29-6)13-16(18(23)28-5)22-20(25)32-21(2,3)4/h7-10,16-17H,11-13H2,1-6H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 489.54 g/mol, XLogP of 1.71, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 167425083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).