(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

C11H19NO6S — CID 87186234

IUPAC(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC/C=C/C(=O)O.C=CC(=O)NCC(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyKJXFJTFZOLKHBW-ZPYUXNTASA-N
MW293.34 g/mol
LogP0.60
Rot. Bonds6

About (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (PubChem CID 87186234) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
PubChem CID87186234
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC/C=C/C(=O)O.C=CC(=O)NCC(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyKJXFJTFZOLKHBW-ZPYUXNTASA-N
XLogP0.60
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The IUPAC name of (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (CID 87186234) is (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.
What is the SMILES notation for (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The canonical SMILES for (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is C/C=C/C(=O)O.C=CC(=O)NCC(CC)S(=O)(=O)O.
What is the InChIKey of (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The InChIKey is KJXFJTFZOLKHBW-ZPYUXNTASA-N. The full InChI is InChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
(E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid has a molecular weight of 293.34 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is sourced from PubChem (CID 87186234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).