[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H22N2O6S — CID 8558087

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-11(2)17(22-19(24)16-5-4-8-29-16)20(25)28-12(3)18(23)21-13-6-7-14-15(9-13)27-10-26-14/h4-9,11-12,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,17+/m0/s1
InChIKeyAYVXQSKMNKEPJE-YVEFUNNKSA-N
MW418.47 g/mol
LogP2.80
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8558087) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8558087
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-11(2)17(22-19(24)16-5-4-8-29-16)20(25)28-12(3)18(23)21-13-6-7-14-15(9-13)27-10-26-14/h4-9,11-12,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,17+/m0/s1
InChIKeyAYVXQSKMNKEPJE-YVEFUNNKSA-N
XLogP2.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate with MolForge

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999260
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999258
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062928
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8558087) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is AYVXQSKMNKEPJE-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-11(2)17(22-19(24)16-5-4-8-29-16)20(25)28-12(3)18(23)21-13-6-7-14-15(9-13)27-10-26-14/h4-9,11-12,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-,17+/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 418.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8558087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).