bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate

C28H38N2O8S2 — CID 126492759

IUPACbis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
SMILESCC(C)S(=O)(=O)N[C@H](COC(=O)/C=C/C(=O)OC[C@H](Cc1ccccc1)NS(=O)(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C28H38N2O8S2/c1-21(2)39(33,34)29-25(17-23-11-7-5-8-12-23)19-37-27(31)15-16-28(32)38-20-26(30-40(35,36)22(3)4)18-24-13-9-6-10-14-24/h5-16,21-22,25-26,29-30H,17-20H2,1-4H3/b16-15+/t25-,26-/m0/s1
InChIKeySFTNBKQFUHPVRZ-ISIDIFJPSA-N
MW594.75 g/mol
LogP2.51
Rot. Bonds16

About bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate

bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate (PubChem CID 126492759) has the molecular formula C28H38N2O8S2 and a molecular weight of 594.75 g/mol. Its IUPAC name is bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
PubChem CID126492759
Molecular FormulaC28H38N2O8S2
Molecular Weight594.75 g/mol
Exact Mass594.21
IUPAC Namebis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
SMILESCC(C)S(=O)(=O)N[C@H](COC(=O)/C=C/C(=O)OC[C@H](Cc1ccccc1)NS(=O)(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C28H38N2O8S2/c1-21(2)39(33,34)29-25(17-23-11-7-5-8-12-23)19-37-27(31)15-16-28(32)38-20-26(30-40(35,36)22(3)4)18-24-13-9-6-10-14-24/h5-16,21-22,25-26,29-30H,17-20H2,1-4H3/b16-15+/t25-,26-/m0/s1
InChIKeySFTNBKQFUHPVRZ-ISIDIFJPSA-N
XLogP2.51
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 52.51
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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Related Compounds

4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(benzylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(cyclohexylmethylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 160861650
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491717
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
CID 70073734
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
[2-(carbamoylamino)-3-phenylpropyl] carbamate
CID 155892632
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate?
The IUPAC name of bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate (CID 126492759) is bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate is CC(C)S(=O)(=O)N[C@H](COC(=O)/C=C/C(=O)OC[C@H](Cc1ccccc1)NS(=O)(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate?
The InChIKey is SFTNBKQFUHPVRZ-ISIDIFJPSA-N. The full InChI is InChI=1S/C28H38N2O8S2/c1-21(2)39(33,34)29-25(17-23-11-7-5-8-12-23)19-37-27(31)15-16-28(32)38-20-26(30-40(35,36)22(3)4)18-24-13-9-6-10-14-24/h5-16,21-22,25-26,29-30H,17-20H2,1-4H3/b16-15+/t25-,26-/m0/s1.
What are the key properties of bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate?
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate has a molecular weight of 594.75 g/mol, XLogP of 2.51, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).