[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate

C27H31NO6S — CID 23034546

IUPAC[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO6S/c1-27(2,3)33-26(29)28-23(20-32-19-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)34-35(30,31)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,28,29)
InChIKeyXGRLZBUHHYOKEH-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.11
Rot. Bonds10

About [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate (PubChem CID 23034546) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
PubChem CID23034546
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO6S/c1-27(2,3)33-26(29)28-23(20-32-19-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)34-35(30,31)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,28,29)
InChIKeyXGRLZBUHHYOKEH-UHFFFAOYSA-N
XLogP5.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
CID 174718495
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate (CID 23034546) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate is CC(C)(C)OC(=O)NC(COCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate?
The InChIKey is XGRLZBUHHYOKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-27(2,3)33-26(29)28-23(20-32-19-22-10-6-4-7-11-22)18-21-14-16-24(17-15-21)34-35(30,31)25-12-8-5-9-13-25/h4-17,23H,18-20H2,1-3H3,(H,28,29).
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate?
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate has a molecular weight of 497.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate is sourced from PubChem (CID 23034546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).