[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate

C27H31NO6S — CID 87297750

IUPAC[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(CNC(=O)OC(C)(C)C)OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO6S/c1-20-14-16-22(17-15-20)35(30,31)34-24-13-9-8-12-23(24)25(18-28-26(29)33-27(2,3)4)32-19-21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,28,29)
InChIKeyGUMRWLTZMGHOTP-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.55
Rot. Bonds9

About [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate

[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87297750) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87297750
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(CNC(=O)OC(C)(C)C)OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO6S/c1-20-14-16-22(17-15-20)35(30,31)34-24-13-9-8-12-23(24)25(18-28-26(29)33-27(2,3)4)32-19-21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,28,29)
InChIKeyGUMRWLTZMGHOTP-UHFFFAOYSA-N
XLogP5.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.55
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-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
CID 87298004
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate (CID 87297750) is [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2C(CNC(=O)OC(C)(C)C)OCc2ccccc2)cc1.
What is the InChIKey of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is GUMRWLTZMGHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-20-14-16-22(17-15-20)35(30,31)34-24-13-9-8-12-23(24)25(18-28-26(29)33-27(2,3)4)32-19-21-10-6-5-7-11-21/h5-17,25H,18-19H2,1-4H3,(H,28,29).
What are the key properties of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate?
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 497.61 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87297750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).