[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C19H23NO3S — CID 8998513

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H23NO3S/c1-12-6-8-14(9-7-12)15-10-11-24-16(15)18(22)23-13(2)17(21)20-19(3,4)5/h6-11,13H,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyJQLMVIOJOPLWBH-ZDUSSCGKSA-N
MW345.46 g/mol
LogP4.18
Rot. Bonds4

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 8998513) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID8998513
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H23NO3S/c1-12-6-8-14(9-7-12)15-10-11-24-16(15)18(22)23-13(2)17(21)20-19(3,4)5/h6-11,13H,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyJQLMVIOJOPLWBH-ZDUSSCGKSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923408
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735731
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735560
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923073
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 43015344
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735684
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998584
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 51256105
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 59151474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 8998513) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is JQLMVIOJOPLWBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12-6-8-14(9-7-12)15-10-11-24-16(15)18(22)23-13(2)17(21)20-19(3,4)5/h6-11,13H,1-5H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 345.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8998513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).