[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate

C24H31NO7S — CID 139854739

IUPAC[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
SMILESCC(=O)OCC(OS(=O)(=O)c1ccc(C)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO7S/c1-17-11-13-20(14-12-17)33(28,29)32-22(16-30-18(2)26)21(15-19-9-7-6-8-10-19)25-23(27)31-24(3,4)5/h6-14,21-22H,15-16H2,1-5H3,(H,25,27)
InChIKeyAUQLFRXKHORMMR-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.77
Rot. Bonds9

About [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate

[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate (PubChem CID 139854739) has the molecular formula C24H31NO7S and a molecular weight of 477.58 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
PubChem CID139854739
Molecular FormulaC24H31NO7S
Molecular Weight477.58 g/mol
Exact Mass477.18
IUPAC Name[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
SMILESCC(=O)OCC(OS(=O)(=O)c1ccc(C)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO7S/c1-17-11-13-20(14-12-17)33(28,29)32-22(16-30-18(2)26)21(15-19-9-7-6-8-10-19)25-23(27)31-24(3,4)5/h6-14,21-22H,15-16H2,1-5H3,(H,25,27)
InChIKeyAUQLFRXKHORMMR-UHFFFAOYSA-N
XLogP3.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446
[(3S)-3-(methylamino)-2-methylsulfonyloxy-4-phenylbutyl] acetate
CID 59965724
phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87394299
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate?
The IUPAC name of [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate (CID 139854739) is [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate is CC(=O)OCC(OS(=O)(=O)c1ccc(C)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate?
The InChIKey is AUQLFRXKHORMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7S/c1-17-11-13-20(14-12-17)33(28,29)32-22(16-30-18(2)26)21(15-19-9-7-6-8-10-19)25-23(27)31-24(3,4)5/h6-14,21-22H,15-16H2,1-5H3,(H,25,27).
What are the key properties of [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate?
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate has a molecular weight of 477.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate is sourced from PubChem (CID 139854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).