(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid

C9H13NO3S — CID 106426638

IUPAC(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
SMILESC=CCSCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-4H,1,5-7H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyJDLUPCRZDSKAGK-ONEGZZNKSA-N
MW215.27 g/mol
LogP0.66
Rot. Bonds7

About (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid

(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid (PubChem CID 106426638) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
PubChem CID106426638
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
SMILESC=CCSCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H13NO3S/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-4H,1,5-7H2,(H,10,11)(H,12,13)/b4-3+
InChIKeyJDLUPCRZDSKAGK-ONEGZZNKSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid (CID 106426638) is (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid is C=CCSCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The InChIKey is JDLUPCRZDSKAGK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-4H,1,5-7H2,(H,10,11)(H,12,13)/b4-3+.
What are the key properties of (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid has a molecular weight of 215.27 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid is sourced from PubChem (CID 106426638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).