[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate

C26H39NO6SSi — CID 170520388

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H39NO6SSi/c1-20-13-15-23(16-14-20)34(29,30)32-18-17-24(33-35(6,7)26(3,4)5)21(2)27-25(28)31-19-22-11-9-8-10-12-22/h8-16,21,24H,17-19H2,1-7H3,(H,27,28)/t21?,24-/m0/s1
InChIKeyCWYOBGOGTGKMEI-FHZUCYEKSA-N
MW521.75 g/mol
LogP5.80
Rot. Bonds11

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate

[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate (PubChem CID 170520388) has the molecular formula C26H39NO6SSi and a molecular weight of 521.75 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate
PubChem CID170520388
Molecular FormulaC26H39NO6SSi
Molecular Weight521.75 g/mol
Exact Mass521.23
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H39NO6SSi/c1-20-13-15-23(16-14-20)34(29,30)32-18-17-24(33-35(6,7)26(3,4)5)21(2)27-25(28)31-19-22-11-9-8-10-12-22/h8-16,21,24H,17-19H2,1-7H3,(H,27,28)/t21?,24-/m0/s1
InChIKeyCWYOBGOGTGKMEI-FHZUCYEKSA-N
XLogP5.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate (CID 170520388) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H](O[Si](C)(C)C(C)(C)C)C(C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate?
The InChIKey is CWYOBGOGTGKMEI-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H39NO6SSi/c1-20-13-15-23(16-14-20)34(29,30)32-18-17-24(33-35(6,7)26(3,4)5)21(2)27-25(28)31-19-22-11-9-8-10-12-22/h8-16,21,24H,17-19H2,1-7H3,(H,27,28)/t21?,24-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate has a molecular weight of 521.75 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170520388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).