[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate

C25H23NO5 — CID 7795335

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
SMILESC[C@H](OC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c1-17(25(28)26-20-12-13-22-23(14-20)30-16-29-22)31-24(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,17,21H,15-16H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyPCNKGHOLRVUZQG-KRWDZBQOSA-N
MW417.46 g/mol
LogP4.51
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate (PubChem CID 7795335) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
PubChem CID7795335
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
SMILESC[C@H](OC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c1-17(25(28)26-20-12-13-22-23(14-20)30-16-29-22)31-24(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,17,21H,15-16H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyPCNKGHOLRVUZQG-KRWDZBQOSA-N
XLogP4.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate (CID 7795335) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate is C[C@H](OC(=O)CC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate?
The InChIKey is PCNKGHOLRVUZQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(25(28)26-20-12-13-22-23(14-20)30-16-29-22)31-24(27)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,17,21H,15-16H2,1H3,(H,26,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate has a molecular weight of 417.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate is sourced from PubChem (CID 7795335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).