[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid

C28H36NO7P — CID 67683624

IUPAC[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
SMILESO=P(O)(CCCc1ccccc1)COc1ccc(CCNC[C@H](O)COc2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C28H36NO7P/c30-19-24-17-27(12-13-28(24)32)35-20-25(31)18-29-15-14-23-8-10-26(11-9-23)36-21-37(33,34)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-13,17,25,29-32H,4,7,14-16,18-21H2,(H,33,34)/t25-/m0/s1
InChIKeyUCXRQBPUMRBCHM-VWLOTQADSA-N
MW529.57 g/mol
LogP3.70
Rot. Bonds16

About [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid

[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid (PubChem CID 67683624) has the molecular formula C28H36NO7P and a molecular weight of 529.57 g/mol. Its IUPAC name is [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid.

Molecular Properties

Compound Name[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
PubChem CID67683624
Molecular FormulaC28H36NO7P
Molecular Weight529.57 g/mol
Exact Mass529.22
IUPAC Name[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
SMILESO=P(O)(CCCc1ccccc1)COc1ccc(CCNC[C@H](O)COc2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C28H36NO7P/c30-19-24-17-27(12-13-28(24)32)35-20-25(31)18-29-15-14-23-8-10-26(11-9-23)36-21-37(33,34)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-13,17,25,29-32H,4,7,14-16,18-21H2,(H,33,34)/t25-/m0/s1
InChIKeyUCXRQBPUMRBCHM-VWLOTQADSA-N
XLogP3.70
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
CID 54439100
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
CID 67683770
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 91460621
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 57054399
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid?
The IUPAC name of [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid (CID 67683624) is [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid.
What is the SMILES notation for [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid?
The canonical SMILES for [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid is O=P(O)(CCCc1ccccc1)COc1ccc(CCNC[C@H](O)COc2ccc(O)c(CO)c2)cc1.
What is the InChIKey of [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid?
The InChIKey is UCXRQBPUMRBCHM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36NO7P/c30-19-24-17-27(12-13-28(24)32)35-20-25(31)18-29-15-14-23-8-10-26(11-9-23)36-21-37(33,34)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-13,17,25,29-32H,4,7,14-16,18-21H2,(H,33,34)/t25-/m0/s1.
What are the key properties of [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid?
[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid has a molecular weight of 529.57 g/mol, XLogP of 3.70, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid is sourced from PubChem (CID 67683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).