tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H38N2O6S — CID 177279834

IUPACtert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCNS(=O)(=O)c1ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H38N2O6S/c1-9-10-13-24-32(28,29)18-12-11-16(2)17(14-18)15-19(20(26)30-22(3,4)5)25-21(27)31-23(6,7)8/h11-12,14,19,24H,9-10,13,15H2,1-8H3,(H,25,27)/t19-/m0/s1
InChIKeyOVOXFRCCLYYVGL-IBGZPJMESA-N
MW470.63 g/mol
LogP3.85
Rot. Bonds9

About tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177279834) has the molecular formula C23H38N2O6S and a molecular weight of 470.63 g/mol. Its IUPAC name is tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177279834
Molecular FormulaC23H38N2O6S
Molecular Weight470.63 g/mol
Exact Mass470.25
IUPAC Nametert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCNS(=O)(=O)c1ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H38N2O6S/c1-9-10-13-24-32(28,29)18-12-11-16(2)17(14-18)15-19(20(26)30-22(3,4)5)25-21(27)31-23(6,7)8/h11-12,14,19,24H,9-10,13,15H2,1-8H3,(H,25,27)/t19-/m0/s1
InChIKeyOVOXFRCCLYYVGL-IBGZPJMESA-N
XLogP3.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
CID 177279810
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 177279838
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177279834) is tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCNS(=O)(=O)c1ccc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OVOXFRCCLYYVGL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H38N2O6S/c1-9-10-13-24-32(28,29)18-12-11-16(2)17(14-18)15-19(20(26)30-22(3,4)5)25-21(27)31-23(6,7)8/h11-12,14,19,24H,9-10,13,15H2,1-8H3,(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 470.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).