[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C22H23N2O4+ — CID 8755341

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O4/c1-15(22(25)23-13-16-9-10-18-20(12-16)28-14-27-18)24-21(19-8-5-11-26-19)17-6-3-2-4-7-17/h2-12,15,21,24H,13-14H2,1H3,(H,23,25)/p+1/t15-,21-/m0/s1
InChIKeyHSTCQSJZFXPSDL-BTYIYWSLSA-O
MW379.44 g/mol
LogP2.37
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755341) has the molecular formula C22H23N2O4+ and a molecular weight of 379.44 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755341
Molecular FormulaC22H23N2O4+
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O4/c1-15(22(25)23-13-16-9-10-18-20(12-16)28-14-27-18)24-21(19-8-5-11-26-19)17-6-3-2-4-7-17/h2-12,15,21,24H,13-14H2,1H3,(H,23,25)/p+1/t15-,21-/m0/s1
InChIKeyHSTCQSJZFXPSDL-BTYIYWSLSA-O
XLogP2.37
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755309
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917883
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8756395

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755341) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is C[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is HSTCQSJZFXPSDL-BTYIYWSLSA-O. The full InChI is InChI=1S/C22H22N2O4/c1-15(22(25)23-13-16-9-10-18-20(12-16)28-14-27-18)24-21(19-8-5-11-26-19)17-6-3-2-4-7-17/h2-12,15,21,24H,13-14H2,1H3,(H,23,25)/p+1/t15-,21-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 379.44 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).