methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate

C21H27NO5 — CID 67905669

IUPACmethyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C21H27NO5/c1-16(22-13-18(23)14-26-19-6-4-3-5-7-19)12-17-8-10-20(11-9-17)27-15-21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3/t16?,18-/m0/s1
InChIKeyKAVTURIWLISQMG-DAFXYXGESA-N
MW373.45 g/mol
LogP2.20
Rot. Bonds11

About methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate (PubChem CID 67905669) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
PubChem CID67905669
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C21H27NO5/c1-16(22-13-18(23)14-26-19-6-4-3-5-7-19)12-17-8-10-20(11-9-17)27-15-21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3/t16?,18-/m0/s1
InChIKeyKAVTURIWLISQMG-DAFXYXGESA-N
XLogP2.20
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
methyl 2-[4-[2-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974207
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate (CID 67905669) is methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?
The InChIKey is KAVTURIWLISQMG-DAFXYXGESA-N. The full InChI is InChI=1S/C21H27NO5/c1-16(22-13-18(23)14-26-19-6-4-3-5-7-19)12-17-8-10-20(11-9-17)27-15-21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate has a molecular weight of 373.45 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 67905669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).