(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C12H13NO3S — CID 2469404

IUPAC(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12(15)16-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-4+
InChIKeyKRXWMZVGTYTVJG-QPJJXVBHSA-N
MW251.31 g/mol
LogP1.45
Rot. Bonds5

About (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2469404) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2469404
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12(15)16-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-4+
InChIKeyKRXWMZVGTYTVJG-QPJJXVBHSA-N
XLogP1.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2469404) is (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is KRXWMZVGTYTVJG-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-17-10-5-2-9(3-6-10)4-7-12(15)16-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-4+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 251.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2469404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).