[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate

C17H27NO5S — CID 59755691

IUPAC[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H27NO5S/c1-16(2,3)22-15(19)18-14(13-10-8-7-9-11-13)12-17(4,5)23-24(6,20)21/h7-11,14H,12H2,1-6H3,(H,18,19)/t14-/m0/s1
InChIKeyUQTFNWNDNUIXMU-AWEZNQCLSA-N
MW357.47 g/mol
LogP3.40
Rot. Bonds6

About [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate

[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate (PubChem CID 59755691) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
PubChem CID59755691
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(C)(C)OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H27NO5S/c1-16(2,3)22-15(19)18-14(13-10-8-7-9-11-13)12-17(4,5)23-24(6,20)21/h7-11,14H,12H2,1-6H3,(H,18,19)/t14-/m0/s1
InChIKeyUQTFNWNDNUIXMU-AWEZNQCLSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.40
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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Related Compounds

N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
tert-butyl N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156754
ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
tert-butyl N-[(1S,2S)-3-hydroxy-2-methyl-1-phenylpropyl]carbamate
CID 102153759
tert-butyl N-[1-(chlorosulfonyl)-4-phenylbutan-2-yl]carbamate
CID 87987174
Carbamic acid, [(1R)-1-phenyl-2-propenyl]-, 1,1-dimethylethyl ester
CID 11333759
tert-butyl N-[[2-[(E)-2-(butylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156751
tert-butyl N-[[2-[(E)-2-(2-methylpropylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156752
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156753
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]-4-methylphenyl]methyl]carbamate
CID 60156764

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The IUPAC name of [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate (CID 59755691) is [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate.
What is the SMILES notation for [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The canonical SMILES for [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CC(C)(C)OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The InChIKey is UQTFNWNDNUIXMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-16(2,3)22-15(19)18-14(13-10-8-7-9-11-13)12-17(4,5)23-24(6,20)21/h7-11,14H,12H2,1-6H3,(H,18,19)/t14-/m0/s1.
What are the key properties of [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
[(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate has a molecular weight of 357.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 59755691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).