[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

C14H21NO6S — CID 54063340

IUPAC[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO6S/c1-10-5-7-11(8-6-10)22(18,19)21-12(16)9-15-13(17)20-14(2,3)4/h5-8,12,16H,9H2,1-4H3,(H,15,17)
InChIKeyMBGVPYXVXQMYCO-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.54
Rot. Bonds5

About [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (PubChem CID 54063340) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
PubChem CID54063340
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO6S/c1-10-5-7-11(8-6-10)22(18,19)21-12(16)9-15-13(17)20-14(2,3)4/h5-8,12,16H,9H2,1-4H3,(H,15,17)
InChIKeyMBGVPYXVXQMYCO-UHFFFAOYSA-N
XLogP1.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
[(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
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (CID 54063340) is [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The InChIKey is MBGVPYXVXQMYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-10-5-7-11(8-6-10)22(18,19)21-12(16)9-15-13(17)20-14(2,3)4/h5-8,12,16H,9H2,1-4H3,(H,15,17).
What are the key properties of [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate has a molecular weight of 331.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54063340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).