4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate

C17H27NO5S — CID 143791774

IUPAC4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-14(2)11-12-18(6)16(19)22-17(3,4)5/h7-10,14H,11-12H2,1-6H3
InChIKeySEZJOVRIHSMMRZ-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.35
Rot. Bonds6

About 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate

4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate (PubChem CID 143791774) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
PubChem CID143791774
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-14(2)11-12-18(6)16(19)22-17(3,4)5/h7-10,14H,11-12H2,1-6H3
InChIKeySEZJOVRIHSMMRZ-UHFFFAOYSA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
CID 168947786
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
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
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate (CID 143791774) is 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate?
The InChIKey is SEZJOVRIHSMMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-13-7-9-15(10-8-13)24(20,21)23-14(2)11-12-18(6)16(19)22-17(3,4)5/h7-10,14H,11-12H2,1-6H3.
What are the key properties of 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate?
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate has a molecular weight of 357.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 143791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).