(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid

C8H13NO5S — CID 61019498

IUPAC(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO5S/c1-15(13,14)6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyWOWBDEUBWFHYPX-ONEGZZNKSA-N
MW235.26 g/mol
LogP-0.82
Rot. Bonds6

About (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid

(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid (PubChem CID 61019498) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
PubChem CID61019498
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO5S/c1-15(13,14)6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyWOWBDEUBWFHYPX-ONEGZZNKSA-N
XLogP-0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid (CID 61019498) is (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid is CS(=O)(=O)CCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid?
The InChIKey is WOWBDEUBWFHYPX-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-15(13,14)6-2-5-9-7(10)3-4-8(11)12/h3-4H,2,5-6H2,1H3,(H,9,10)(H,11,12)/b4-3+.
What are the key properties of (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid?
(E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylsulfonylpropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 61019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).