(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid

C14H26N2O8S2 — CID 126483399

IUPAC(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid
SMILESCCS(=O)(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C14H26N2O8S2/c1-5-25(21,22)15-9(3)7-11(13(17)18)12(14(19)20)8-10(4)16-26(23,24)6-2/h9-10,15-16H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b12-11+/t9-,10-/m0/s1
InChIKeyWIAUVUUJUGRIMC-UIMDQTJZSA-N
MW414.50 g/mol
LogP-0.11
Rot. Bonds12

About (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid

(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid (PubChem CID 126483399) has the molecular formula C14H26N2O8S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid
PubChem CID126483399
Molecular FormulaC14H26N2O8S2
Molecular Weight414.50 g/mol
Exact Mass414.11
IUPAC Name(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid
SMILESCCS(=O)(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C14H26N2O8S2/c1-5-25(21,22)15-9(3)7-11(13(17)18)12(14(19)20)8-10(4)16-26(23,24)6-2/h9-10,15-16H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b12-11+/t9-,10-/m0/s1
InChIKeyWIAUVUUJUGRIMC-UIMDQTJZSA-N
XLogP-0.11
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-ylethanesulfonamide
CID 5091177
N-(4-hydroxybutan-2-yl)ethanesulfonamide
CID 78998775
(E)-2,3-bis[(2S)-2-(2-methylpropanoylamino)propyl]but-2-enedioic acid
CID 126483204
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(2S)-2-(ethylsulfonylamino)butanedioic acid
CID 87146468
3-(butan-2-ylsulfamoyl)propanoic acid
CID 43209514
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
N-[1-(2-methylphenyl)propan-2-yl]ethanesulfonamide
CID 47372753
2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
(2S)-2-(ethylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286664

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid?
The IUPAC name of (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid (CID 126483399) is (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid?
The canonical SMILES for (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid is CCS(=O)(=O)N[C@@H](C)C/C(C(=O)O)=C(/C[C@H](C)NS(=O)(=O)CC)C(=O)O.
What is the InChIKey of (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid?
The InChIKey is WIAUVUUJUGRIMC-UIMDQTJZSA-N. The full InChI is InChI=1S/C14H26N2O8S2/c1-5-25(21,22)15-9(3)7-11(13(17)18)12(14(19)20)8-10(4)16-26(23,24)6-2/h9-10,15-16H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b12-11+/t9-,10-/m0/s1.
What are the key properties of (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid?
(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid has a molecular weight of 414.50 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid is sourced from PubChem (CID 126483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).