(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine

C10H19NO6S — CID 175922590

IUPAC(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine
SMILESCC(C)NCCS(C)(=O)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H15NO2S.C4H4O4/c1-6(2)7-4-5-10(3,8)9;5-3(6)1-2-4(7)8/h6-7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMMZSCQABYIWPZ-WLHGVMLRSA-N
MW281.33 g/mol
LogP-0.26
Rot. Bonds6

About (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine

(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine (PubChem CID 175922590) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine
PubChem CID175922590
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine
SMILESCC(C)NCCS(C)(=O)=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H15NO2S.C4H4O4/c1-6(2)7-4-5-10(3,8)9;5-3(6)1-2-4(7)8/h6-7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMMZSCQABYIWPZ-WLHGVMLRSA-N
XLogP-0.26
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine (CID 175922590) is (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine is CC(C)NCCS(C)(=O)=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine?
The InChIKey is JMMZSCQABYIWPZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H15NO2S.C4H4O4/c1-6(2)7-4-5-10(3,8)9;5-3(6)1-2-4(7)8/h6-7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine?
(E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine has a molecular weight of 281.33 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2-methylsulfonylethyl)propan-2-amine is sourced from PubChem (CID 175922590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).