4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol

C24H36NO8P — CID 57054399

IUPAC4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
SMILESCCOP(=O)(COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(O)c(CO)c2)cc1)OCC
InChIInChI=1S/C24H36NO8P/c1-4-32-34(29,33-5-2)17-31-22-8-6-19(7-9-22)12-18(3)25-14-21(27)16-30-23-10-11-24(28)20(13-23)15-26/h6-11,13,18,21,25-28H,4-5,12,14-17H2,1-3H3/t18-,21+/m1/s1
InChIKeyCYAQUTUFPYNGAB-NQIIRXRSSA-N
MW497.53 g/mol
LogP3.45
Rot. Bonds16

About 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol

4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol (PubChem CID 57054399) has the molecular formula C24H36NO8P and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
PubChem CID57054399
Molecular FormulaC24H36NO8P
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
SMILESCCOP(=O)(COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(O)c(CO)c2)cc1)OCC
InChIInChI=1S/C24H36NO8P/c1-4-32-34(29,33-5-2)17-31-22-8-6-19(7-9-22)12-18(3)25-14-21(27)16-30-23-10-11-24(28)20(13-23)15-26/h6-11,13,18,21,25-28H,4-5,12,14-17H2,1-3H3/t18-,21+/m1/s1
InChIKeyCYAQUTUFPYNGAB-NQIIRXRSSA-N
XLogP3.45
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
CID 67683624
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
lithium ethoxy-[[4-[(2R)-2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]methyl]phosphinate
CID 23671011
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol (CID 57054399) is 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol is CCOP(=O)(COc1ccc(C[C@@H](C)NC[C@H](O)COc2ccc(O)c(CO)c2)cc1)OCC.
What is the InChIKey of 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The InChIKey is CYAQUTUFPYNGAB-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H36NO8P/c1-4-32-34(29,33-5-2)17-31-22-8-6-19(7-9-22)12-18(3)25-14-21(27)16-30-23-10-11-24(28)20(13-23)15-26/h6-11,13,18,21,25-28H,4-5,12,14-17H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol has a molecular weight of 497.53 g/mol, XLogP of 3.45, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 57054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).