[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid

C24H28NO6P — CID 67683432

IUPAC[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
SMILESO=P(O)(COc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIInChI=1S/C24H28NO6P/c26-20-8-12-22(13-9-20)30-17-21(27)16-25-15-14-19-6-10-23(11-7-19)31-18-32(28,29)24-4-2-1-3-5-24/h1-13,21,25-27H,14-18H2,(H,28,29)/t21-/m0/s1
InChIKeyHONLWRWMIDDJCK-NRFANRHFSA-N
MW457.46 g/mol
LogP2.90
Rot. Bonds12

About [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid

[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid (PubChem CID 67683432) has the molecular formula C24H28NO6P and a molecular weight of 457.46 g/mol. Its IUPAC name is [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid.

Molecular Properties

Compound Name[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
PubChem CID67683432
Molecular FormulaC24H28NO6P
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
SMILESO=P(O)(COc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIInChI=1S/C24H28NO6P/c26-20-8-12-22(13-9-20)30-17-21(27)16-25-15-14-19-6-10-23(11-7-19)31-18-32(28,29)24-4-2-1-3-5-24/h1-13,21,25-27H,14-18H2,(H,28,29)/t21-/m0/s1
InChIKeyHONLWRWMIDDJCK-NRFANRHFSA-N
XLogP2.90
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
CID 67683624
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 12044210

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid?
The IUPAC name of [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid (CID 67683432) is [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid.
What is the SMILES notation for [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid?
The canonical SMILES for [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid is O=P(O)(COc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid?
The InChIKey is HONLWRWMIDDJCK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28NO6P/c26-20-8-12-22(13-9-20)30-17-21(27)16-25-15-14-19-6-10-23(11-7-19)31-18-32(28,29)24-4-2-1-3-5-24/h1-13,21,25-27H,14-18H2,(H,28,29)/t21-/m0/s1.
What are the key properties of [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid?
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid has a molecular weight of 457.46 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid is sourced from PubChem (CID 67683432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).