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

C18H21NO3S — CID 7408897

IUPAC[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)[C@H](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)/t16-/m0/s1
InChIKeyPNFBJTJJSUTEJT-INIZCTEOSA-N
MW331.44 g/mol
LogP3.29
Rot. Bonds7

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

[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate (PubChem CID 7408897) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
PubChem CID7408897
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
SMILESCC(C)[C@H](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)/t16-/m0/s1
InChIKeyPNFBJTJJSUTEJT-INIZCTEOSA-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

Analyze [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470122
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] N-propan-2-ylcarbamate
CID 57157051
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470115
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
CID 2355591
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3220263
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
CID 1089166
methyl 4-methyl-5-(2-phenylethylcarbamoyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 17061584

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate (CID 7408897) is [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate is CC(C)[C@H](OC(=O)c1cccs1)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
The InChIKey is PNFBJTJJSUTEJT-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate?
[(2S)-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 [(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 7408897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).