[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

C21H23NO6 — CID 7841816

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO6/c1-14-5-3-4-6-17(14)25-10-9-20(23)28-15(2)21(24)22-12-16-7-8-18-19(11-16)27-13-26-18/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyVDKIKXNHRCQUGE-HNNXBMFYSA-N
MW385.42 g/mol
LogP2.74
Rot. Bonds8

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (PubChem CID 7841816) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
PubChem CID7841816
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO6/c1-14-5-3-4-6-17(14)25-10-9-20(23)28-15(2)21(24)22-12-16-7-8-18-19(11-16)27-13-26-18/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyVDKIKXNHRCQUGE-HNNXBMFYSA-N
XLogP2.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844542
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 26425733
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654505

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate (CID 7841816) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
The InChIKey is VDKIKXNHRCQUGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-5-3-4-6-17(14)25-10-9-20(23)28-15(2)21(24)22-12-16-7-8-18-19(11-16)27-13-26-18/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate has a molecular weight of 385.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 7841816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).