[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate

C18H21NO3S — CID 3220268

IUPAC[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13(2)16(22-18(21)15-9-6-12-23-15)17(20)19-11-10-14-7-4-3-5-8-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,19,20)
InChIKeyPNFBJTJJSUTEJT-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.29
Rot. Bonds7

About [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate

[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate (PubChem CID 3220268) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
PubChem CID3220268
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13(2)16(22-18(21)15-9-6-12-23-15)17(20)19-11-10-14-7-4-3-5-8-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,19,20)
InChIKeyPNFBJTJJSUTEJT-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate (CID 3220268) is [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate is CC(C)C(OC(=O)c1cccs1)C(=O)NCCc1ccccc1.
What is the InChIKey of [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The InChIKey is PNFBJTJJSUTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(2)16(22-18(21)15-9-6-12-23-15)17(20)19-11-10-14-7-4-3-5-8-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,19,20).
What are the key properties of [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3220268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).