1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate

C23H33NO10S — CID 11103274

IUPAC1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C23H33NO10S/c1-8-32-19(25)17(20(26)33-9-2)14-18(21(27)31-7)24(22(28)34-23(4,5)6)35(29,30)16-12-10-15(3)11-13-16/h10-13,17-18H,8-9,14H2,1-7H3/t18-/m0/s1
InChIKeyQZURZJSLLTYTEZ-SFHVURJKSA-N
MW515.58 g/mol
LogP2.59
Rot. Bonds10

About 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate

1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate (PubChem CID 11103274) has the molecular formula C23H33NO10S and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate
PubChem CID11103274
Molecular FormulaC23H33NO10S
Molecular Weight515.58 g/mol
Exact Mass515.18
IUPAC Name1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C23H33NO10S/c1-8-32-19(25)17(20(26)33-9-2)14-18(21(27)31-7)24(22(28)34-23(4,5)6)35(29,30)16-12-10-15(3)11-13-16/h10-13,17-18H,8-9,14H2,1-7H3/t18-/m0/s1
InChIKeyQZURZJSLLTYTEZ-SFHVURJKSA-N
XLogP2.59
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
CID 101129074
Ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487270
(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 134888790
(4S,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 101220475
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 101220478
Tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10343374
Di-tert-butyl (2S,4S)-N-(tert-butoxycarbonyl)-4-[3-(tosyloxy)propy]-glutamate
CID 59575466
Ditert-butyl 2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 72330457
ditert-butyl (2R,4R)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88947506

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate?
The IUPAC name of 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) is 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate is CCOC(=O)C(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate?
The InChIKey is QZURZJSLLTYTEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33NO10S/c1-8-32-19(25)17(20(26)33-9-2)14-18(21(27)31-7)24(22(28)34-23(4,5)6)35(29,30)16-12-10-15(3)11-13-16/h10-13,17-18H,8-9,14H2,1-7H3/t18-/m0/s1.
What are the key properties of 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate?
1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate has a molecular weight of 515.58 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate is sourced from PubChem (CID 11103274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).