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

C26H29NO7 — CID 54439100

IUPAC4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(CCNC[C@H](O)COc3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C26H29NO7/c28-15-21-13-24(9-10-25(21)30)34-17-22(29)14-27-12-11-18-3-7-23(8-4-18)33-16-19-1-5-20(6-2-19)26(31)32/h1-10,13,22,27-30H,11-12,14-17H2,(H,31,32)/t22-/m0/s1
InChIKeyWMUVKJQASICLII-QFIPXVFZSA-N
MW467.52 g/mol
LogP2.73
Rot. Bonds13

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

4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid (PubChem CID 54439100) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
PubChem CID54439100
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(CCNC[C@H](O)COc3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C26H29NO7/c28-15-21-13-24(9-10-25(21)30)34-17-22(29)14-27-12-11-18-3-7-23(8-4-18)33-16-19-1-5-20(6-2-19)26(31)32/h1-10,13,22,27-30H,11-12,14-17H2,(H,31,32)/t22-/m0/s1
InChIKeyWMUVKJQASICLII-QFIPXVFZSA-N
XLogP2.73
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
CID 67683624
cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
CID 67683770
4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 91460621
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
(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
2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
CID 70366796
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid (CID 54439100) is 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(CCNC[C@H](O)COc3ccc(O)c(CO)c3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid?
The InChIKey is WMUVKJQASICLII-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29NO7/c28-15-21-13-24(9-10-25(21)30)34-17-22(29)14-27-12-11-18-3-7-23(8-4-18)33-16-19-1-5-20(6-2-19)26(31)32/h1-10,13,22,27-30H,11-12,14-17H2,(H,31,32)/t22-/m0/s1.
What are the key properties of 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid?
4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid has a molecular weight of 467.52 g/mol, XLogP of 2.73, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 54439100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).