[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

C23H23NO3S — CID 2098366

IUPAC[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)s1
InChIInChI=1S/C23H23NO3S/c1-17-13-14-21(28-17)23(26)27-18(2)22(25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,18H,15-16H2,1-2H3/t18-/m0/s1
InChIKeyBCVZCRVHUORVAP-SFHVURJKSA-N
MW393.51 g/mol
LogP4.83
Rot. Bonds7

About [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 2098366) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID2098366
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)s1
InChIInChI=1S/C23H23NO3S/c1-17-13-14-21(28-17)23(26)27-18(2)22(25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,18H,15-16H2,1-2H3/t18-/m0/s1
InChIKeyBCVZCRVHUORVAP-SFHVURJKSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 16522527
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
CID 9415083
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 46619427
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792741
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2607540
(2S)-N,N-dibenzyl-2-(2-methoxyphenoxy)propanamide
CID 40742883

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (CID 2098366) is [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)s1.
What is the InChIKey of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is BCVZCRVHUORVAP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-17-13-14-21(28-17)23(26)27-18(2)22(25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,18H,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2098366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).