[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate

C16H25NO5S — CID 135049948

IUPAC[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
SMILESCC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18)/t13-/m1/s1
InChIKeyBWSUHGQXPNUWPP-CYBMUJFWSA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds6

About [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate (PubChem CID 135049948) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
PubChem CID135049948
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
SMILESCC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18)/t13-/m1/s1
InChIKeyBWSUHGQXPNUWPP-CYBMUJFWSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate (CID 135049948) is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate is CC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
The InChIKey is BWSUHGQXPNUWPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-6-13(17-15(18)22-16(3,4)5)11-21-23(19,20)14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,17,18)/t13-/m1/s1.
What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate?
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135049948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).