bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate

C22H42N2O8S2 — CID 126492726

IUPACbis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
SMILESCC(C)[C@@H](COC(=O)/C=C/C(=O)OC[C@@H](NS(=O)(=O)C(C)(C)C)C(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H42N2O8S2/c1-15(2)17(23-33(27,28)21(5,6)7)13-31-19(25)11-12-20(26)32-14-18(16(3)4)24-34(29,30)22(8,9)10/h11-12,15-18,23-24H,13-14H2,1-10H3/b12-11+/t17-,18-/m1/s1
InChIKeyPSVRWGAATYDBPW-LLSOJIOMSA-N
MW526.72 g/mol
LogP2.11
Rot. Bonds12

About bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate

bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate (PubChem CID 126492726) has the molecular formula C22H42N2O8S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
PubChem CID126492726
Molecular FormulaC22H42N2O8S2
Molecular Weight526.72 g/mol
Exact Mass526.24
IUPAC Namebis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
SMILESCC(C)[C@@H](COC(=O)/C=C/C(=O)OC[C@@H](NS(=O)(=O)C(C)(C)C)C(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H42N2O8S2/c1-15(2)17(23-33(27,28)21(5,6)7)13-31-19(25)11-12-20(26)32-14-18(16(3)4)24-34(29,30)22(8,9)10/h11-12,15-18,23-24H,13-14H2,1-10H3/b12-11+/t17-,18-/m1/s1
InChIKeyPSVRWGAATYDBPW-LLSOJIOMSA-N
XLogP2.11
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate?
The IUPAC name of bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate (CID 126492726) is bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate is CC(C)[C@@H](COC(=O)/C=C/C(=O)OC[C@@H](NS(=O)(=O)C(C)(C)C)C(C)C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate?
The InChIKey is PSVRWGAATYDBPW-LLSOJIOMSA-N. The full InChI is InChI=1S/C22H42N2O8S2/c1-15(2)17(23-33(27,28)21(5,6)7)13-31-19(25)11-12-20(26)32-14-18(16(3)4)24-34(29,30)22(8,9)10/h11-12,15-18,23-24H,13-14H2,1-10H3/b12-11+/t17-,18-/m1/s1.
What are the key properties of bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate?
bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate has a molecular weight of 526.72 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).