[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate

C30H51NO6S — CID 46702171

IUPAC[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H51NO6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-28(26(23-35-27)31-29(32)36-30(3,4)5)37-38(33,34)25-21-19-24(2)20-22-25/h19-22,26-28H,6-18,23H2,1-5H3,(H,31,32)/t26-,27-,28+/m0/s1
InChIKeyHHXCFCSVJVWQAE-HZFUHODCSA-N
MW553.81 g/mol
LogP7.45
Rot. Bonds17

About [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 46702171) has the molecular formula C30H51NO6S and a molecular weight of 553.81 g/mol. Its IUPAC name is [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID46702171
Molecular FormulaC30H51NO6S
Molecular Weight553.81 g/mol
Exact Mass553.34
IUPAC Name[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H51NO6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-28(26(23-35-27)31-29(32)36-30(3,4)5)37-38(33,34)25-21-19-24(2)20-22-25/h19-22,26-28H,6-18,23H2,1-5H3,(H,31,32)/t26-,27-,28+/m0/s1
InChIKeyHHXCFCSVJVWQAE-HZFUHODCSA-N
XLogP7.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate (CID 46702171) is [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)OC(C)(C)C)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is HHXCFCSVJVWQAE-HZFUHODCSA-N. The full InChI is InChI=1S/C30H51NO6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-28(26(23-35-27)31-29(32)36-30(3,4)5)37-38(33,34)25-21-19-24(2)20-22-25/h19-22,26-28H,6-18,23H2,1-5H3,(H,31,32)/t26-,27-,28+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 553.81 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46702171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).