[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid

C26H33N2O8PS — CID 56998172

IUPAC[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
SMILESC[C@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@H](O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C26H33N2O8PS/c1-19(27-16-21(29)17-35-23-10-13-26(30)25(15-23)28-38(2,33)34)14-20-8-11-24(12-9-20)37(31,32)18-36-22-6-4-3-5-7-22/h3-13,15,19,21,27-30H,14,16-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyYQJCOWBJNPVPCM-CTNGQTDRSA-N
MW564.60 g/mol
LogP2.66
Rot. Bonds14

About [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid

[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid (PubChem CID 56998172) has the molecular formula C26H33N2O8PS and a molecular weight of 564.60 g/mol. Its IUPAC name is [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid.

Molecular Properties

Compound Name[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
PubChem CID56998172
Molecular FormulaC26H33N2O8PS
Molecular Weight564.60 g/mol
Exact Mass564.17
IUPAC Name[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
SMILESC[C@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@H](O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C26H33N2O8PS/c1-19(27-16-21(29)17-35-23-10-13-26(30)25(15-23)28-38(2,33)34)14-20-8-11-24(12-9-20)37(31,32)18-36-22-6-4-3-5-7-22/h3-13,15,19,21,27-30H,14,16-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1
InChIKeyYQJCOWBJNPVPCM-CTNGQTDRSA-N
XLogP2.66
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 57054399
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid
CID 67683828
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 22960390
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10163979

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The IUPAC name of [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid (CID 56998172) is [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid.
What is the SMILES notation for [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The canonical SMILES for [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid is C[C@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@H](O)COc1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The InChIKey is YQJCOWBJNPVPCM-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H33N2O8PS/c1-19(27-16-21(29)17-35-23-10-13-26(30)25(15-23)28-38(2,33)34)14-20-8-11-24(12-9-20)37(31,32)18-36-22-6-4-3-5-7-22/h3-13,15,19,21,27-30H,14,16-18H2,1-2H3,(H,31,32)/t19-,21+/m1/s1.
What are the key properties of [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid has a molecular weight of 564.60 g/mol, XLogP of 2.66, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid is sourced from PubChem (CID 56998172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).