2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone

C26H35NO5 — CID 134864568

IUPAC2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
SMILESCCOC[C@H](Cc1ccccc1)N(CC(=O)c1ccccc1)C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C26H35NO5/c1-4-30-19-22(15-20-11-7-5-8-12-20)27(16-23(29)21-13-9-6-10-14-21)17-24-25(18-28)32-26(2,3)31-24/h5-14,22,24-25,28H,4,15-19H2,1-3H3/t22-,24+,25-/m0/s1
InChIKeyFJOMQLBGMCYYGL-CAOCKLPOSA-N
MW441.57 g/mol
LogP3.33
Rot. Bonds12

About 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone

2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone (PubChem CID 134864568) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
PubChem CID134864568
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
SMILESCCOC[C@H](Cc1ccccc1)N(CC(=O)c1ccccc1)C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C26H35NO5/c1-4-30-19-22(15-20-11-7-5-8-12-20)27(16-23(29)21-13-9-6-10-14-21)17-24-25(18-28)32-26(2,3)31-24/h5-14,22,24-25,28H,4,15-19H2,1-3H3/t22-,24+,25-/m0/s1
InChIKeyFJOMQLBGMCYYGL-CAOCKLPOSA-N
XLogP3.33
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone with MolForge

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Related Compounds

2-[Benzyl-[[5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864157
2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864327
2-[Benzyl-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-1-phenylethanone
CID 20451283
2-[[(2R,4R,5R)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
CID 71182495
2-[[(2R,4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
CID 71182500
2-[[(2S,4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
CID 71182560
2-[[(4R,5S)-6-ethyl-5-hydroxy-2-methoxy-4-methyloxan-3-yl]amino]-1-phenylethanone
CID 71182584
N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
CID 10894322
(2S)-2-[(2S,6R)-2-(hydroxymethyl)-6-octoxymorpholin-4-yl]-3-phenylpropanoic acid
CID 15814003
2-[2-(Hydroxymethyl)-5-methylmorpholin-4-yl]-1-phenylbutan-1-one
CID 81204406
2-[2-(Hydroxymethyl)morpholin-4-yl]-1-phenylpropan-1-one
CID 81204551
2-[2-(Hydroxymethyl)-5-methylmorpholin-4-yl]-1-phenylethanone
CID 81204859

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone (CID 134864568) is 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone is CCOC[C@H](Cc1ccccc1)N(CC(=O)c1ccccc1)C[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The InChIKey is FJOMQLBGMCYYGL-CAOCKLPOSA-N. The full InChI is InChI=1S/C26H35NO5/c1-4-30-19-22(15-20-11-7-5-8-12-20)27(16-23(29)21-13-9-6-10-14-21)17-24-25(18-28)32-26(2,3)31-24/h5-14,22,24-25,28H,4,15-19H2,1-3H3/t22-,24+,25-/m0/s1.
What are the key properties of 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone has a molecular weight of 441.57 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone is sourced from PubChem (CID 134864568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).