tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate

C16H25NO6S — CID 139746847

IUPACtert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCOC(CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO6S/c1-12-5-7-13(8-6-12)24(19,20)22-10-9-21-14(11-17)15(18)23-16(2,3)4/h5-8,14H,9-11,17H2,1-4H3
InChIKeyFIXHDKJCPXEULH-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.39
Rot. Bonds8

About tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate

tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate (PubChem CID 139746847) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
PubChem CID139746847
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Nametert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCOC(CN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO6S/c1-12-5-7-13(8-6-12)24(19,20)22-10-9-21-14(11-17)15(18)23-16(2,3)4/h5-8,14H,9-11,17H2,1-4H3
InChIKeyFIXHDKJCPXEULH-UHFFFAOYSA-N
XLogP1.39
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
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
tert-butyl 2-[4-[(E)-2-[4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]phenyl]ethenyl]phenyl]propanoate
CID 171626339
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
dimethyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate?
The IUPAC name of tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate (CID 139746847) is tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate?
The canonical SMILES for tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate is Cc1ccc(S(=O)(=O)OCCOC(CN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate?
The InChIKey is FIXHDKJCPXEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-12-5-7-13(8-6-12)24(19,20)22-10-9-21-14(11-17)15(18)23-16(2,3)4/h5-8,14H,9-11,17H2,1-4H3.
What are the key properties of tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate?
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate has a molecular weight of 359.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate is sourced from PubChem (CID 139746847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).