[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium

C18H21N2O3+ — CID 8747771

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c1-13(18(21)19-15-6-4-3-5-7-15)20(2)11-14-8-9-16-17(10-14)23-12-22-16/h3-10,13H,11-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyHICDISBZWULTQP-ZDUSSCGKSA-O
MW313.38 g/mol
LogP1.46
Rot. Bonds5

About [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium

[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium (PubChem CID 8747771) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
PubChem CID8747771
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3/c1-13(18(21)19-15-6-4-3-5-7-15)20(2)11-14-8-9-16-17(10-14)23-12-22-16/h3-10,13H,11-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyHICDISBZWULTQP-ZDUSSCGKSA-O
XLogP1.46
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 8748105
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-methylazanium
CID 9357098
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727
[(2S)-1-anilino-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
CID 9332217
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium (CID 8747771) is [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium is C[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium?
The InChIKey is HICDISBZWULTQP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-13(18(21)19-15-6-4-3-5-7-15)20(2)11-14-8-9-16-17(10-14)23-12-22-16/h3-10,13H,11-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium?
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium has a molecular weight of 313.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium is sourced from PubChem (CID 8747771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).