[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate

C17H19NO3S — CID 1431759

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-14(21-17(20)15-5-4-10-22-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyXBZGEUSURWRTCQ-CQSZACIVSA-N
MW317.41 g/mol
LogP3.31
Rot. Bonds6

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 1431759) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID1431759
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCC[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-14(21-17(20)15-5-4-10-22-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyXBZGEUSURWRTCQ-CQSZACIVSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 3227610
[1-(cyclopentylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3863781
[(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
(2R)-2-(4-ethylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 99132972
[(2R)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] thiophene-2-carboxylate
CID 1470160
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 21368209
N-[(4-methylphenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 43876560
(2R)-N-[(4-methylphenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 28575311
(2S)-2-(2-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 92683061

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 1431759) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate is CC[C@@H](OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is XBZGEUSURWRTCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-14(21-17(20)15-5-4-10-22-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1431759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).