[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate

C28H31NO7S — CID 54756708

IUPAC[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H]3COC(c4ccccc4)O3)cc2)cc1
InChIInChI=1S/C28H31NO7S/c1-19-10-16-23(17-11-19)37(31,32)36-22-14-12-20(13-15-22)25(29-27(30)35-28(2,3)4)24-18-33-26(34-24)21-8-6-5-7-9-21/h5-17,24-26H,18H2,1-4H3,(H,29,30)/t24-,25+,26?/m0/s1
InChIKeyIJBUHLNDQUCZMR-LHJLODMPSA-N
MW525.62 g/mol
LogP5.44
Rot. Bonds7

About [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 54756708) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID54756708
Molecular FormulaC28H31NO7S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Name[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H]3COC(c4ccccc4)O3)cc2)cc1
InChIInChI=1S/C28H31NO7S/c1-19-10-16-23(17-11-19)37(31,32)36-22-14-12-20(13-15-22)25(29-27(30)35-28(2,3)4)24-18-33-26(34-24)21-8-6-5-7-9-21/h5-17,24-26H,18H2,1-4H3,(H,29,30)/t24-,25+,26?/m0/s1
InChIKeyIJBUHLNDQUCZMR-LHJLODMPSA-N
XLogP5.44
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 87402280
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate (CID 54756708) is [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([C@@H](NC(=O)OC(C)(C)C)[C@@H]3COC(c4ccccc4)O3)cc2)cc1.
What is the InChIKey of [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is IJBUHLNDQUCZMR-LHJLODMPSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-19-10-16-23(17-11-19)37(31,32)36-22-14-12-20(13-15-22)25(29-27(30)35-28(2,3)4)24-18-33-26(34-24)21-8-6-5-7-9-21/h5-17,24-26H,18H2,1-4H3,(H,29,30)/t24-,25+,26?/m0/s1.
What are the key properties of [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 525.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[(4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).