(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol

C28H35NO5 — CID 67933235

IUPAC(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
SMILESC[C@H](Cc1ccc(OCCO)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C28H35NO5/c1-22(18-24-12-14-27(15-13-24)33-17-16-30)29(28(32)19-23-8-4-2-5-9-23)20-25(31)21-34-26-10-6-3-7-11-26/h2-15,22,25,28,30-32H,16-21H2,1H3/t22-,25+,28-/m1/s1
InChIKeyGLSCLOATKCSVNW-MDQGVCTMSA-N
MW465.59 g/mol
LogP3.29
Rot. Bonds14

About (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol (PubChem CID 67933235) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
PubChem CID67933235
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
SMILESC[C@H](Cc1ccc(OCCO)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C28H35NO5/c1-22(18-24-12-14-27(15-13-24)33-17-16-30)29(28(32)19-23-8-4-2-5-9-23)20-25(31)21-34-26-10-6-3-7-11-26/h2-15,22,25,28,30-32H,16-21H2,1H3/t22-,25+,28-/m1/s1
InChIKeyGLSCLOATKCSVNW-MDQGVCTMSA-N
XLogP3.29
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
CID 67933175
[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate
CID 67933243
3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
CID 91516584
1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2R)-1-(diethylamino)-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 7157614
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol (CID 67933235) is (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol is C[C@H](Cc1ccc(OCCO)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1.
What is the InChIKey of (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is GLSCLOATKCSVNW-MDQGVCTMSA-N. The full InChI is InChI=1S/C28H35NO5/c1-22(18-24-12-14-27(15-13-24)33-17-16-30)29(28(32)19-23-8-4-2-5-9-23)20-25(31)21-34-26-10-6-3-7-11-26/h2-15,22,25,28,30-32H,16-21H2,1H3/t22-,25+,28-/m1/s1.
What are the key properties of (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 465.59 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 67933235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).