5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C29H45NO9S — CID 123302540

IUPAC5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESC=CC(C)(C)OC(=O)C(CC(CCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45NO9S/c1-11-29(9,10)38-25(32)23(30-26(33)39-28(6,7)8)19-21(24(31)37-27(3,4)5)13-12-18-36-40(34,35)22-16-14-20(2)15-17-22/h11,14-17,21,23H,1,12-13,18-19H2,2-10H3,(H,30,33)
InChIKeyDQDCQNQYNXLPKH-UHFFFAOYSA-N
MW583.74 g/mol
LogP5.23
Rot. Bonds13

About 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 123302540) has the molecular formula C29H45NO9S and a molecular weight of 583.74 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID123302540
Molecular FormulaC29H45NO9S
Molecular Weight583.74 g/mol
Exact Mass583.28
IUPAC Name5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESC=CC(C)(C)OC(=O)C(CC(CCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45NO9S/c1-11-29(9,10)38-25(32)23(30-26(33)39-28(6,7)8)19-21(24(31)37-27(3,4)5)13-12-18-36-40(34,35)22-16-14-20(2)15-17-22/h11,14-17,21,23H,1,12-13,18-19H2,2-10H3,(H,30,33)
InChIKeyDQDCQNQYNXLPKH-UHFFFAOYSA-N
XLogP5.23
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 134838014
Methyl(4S)-4-[(tert-butoxy)carbonylamino]-5-[(4-methylphenyl)sulfonyloxy]pentanoate
CID 15933198
Di-t-butyl (2s,4s)-2-t-butoxycarbonylamino-4-(3-nitrophenylsulfonyloxy-propyl)-pentanedioate
CID 129851230
Ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 44608781
Ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 87241519
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
CID 154287437
Tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134838011
(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 134888790
Tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10343374
tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate
CID 10812313
[(2S)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
CID 21356463
[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
CID 54160994

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 123302540) is 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is C=CC(C)(C)OC(=O)C(CC(CCCOS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is DQDCQNQYNXLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO9S/c1-11-29(9,10)38-25(32)23(30-26(33)39-28(6,7)8)19-21(24(31)37-27(3,4)5)13-12-18-36-40(34,35)22-16-14-20(2)15-17-22/h11,14-17,21,23H,1,12-13,18-19H2,2-10H3,(H,30,33).
What are the key properties of 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 583.74 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 123302540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).