dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C19H27NO8S — CID 101229929

IUPACdimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO8S/c1-13-7-9-14(10-8-13)29(24,25)20(18(23)28-19(2,3)4)15(17(22)27-6)11-12-16(21)26-5/h7-10,15H,11-12H2,1-6H3/t15-/m0/s1
InChIKeyFRXVGUIZSCFVBE-HNNXBMFYSA-N
MW429.49 g/mol
LogP2.42
Rot. Bonds7

About dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 101229929) has the molecular formula C19H27NO8S and a molecular weight of 429.49 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID101229929
Molecular FormulaC19H27NO8S
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Namedimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO8S/c1-13-7-9-14(10-8-13)29(24,25)20(18(23)28-19(2,3)4)15(17(22)27-6)11-12-16(21)26-5/h7-10,15H,11-12H2,1-6H3/t15-/m0/s1
InChIKeyFRXVGUIZSCFVBE-HNNXBMFYSA-N
XLogP2.42
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.42
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 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Methyl(4S)-4-[(tert-butoxy)carbonylamino]-5-[(4-methylphenyl)sulfonyloxy]pentanoate
CID 15933198
Methyl 2-[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 101703622
methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
CID 11025670
dimethyl (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioate
CID 11461638
methyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 12184173
methyl (2S,3S)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 12184174
methyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 12184387
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
CID 14754574
ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15524515
methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15937223
ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
CID 101129074

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 101229929) is dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is FRXVGUIZSCFVBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27NO8S/c1-13-7-9-14(10-8-13)29(24,25)20(18(23)28-19(2,3)4)15(17(22)27-6)11-12-16(21)26-5/h7-10,15H,11-12H2,1-6H3/t15-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 429.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 101229929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).