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

C33H39N2O8PS — CID 67683595

IUPAC[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
SMILESC[C@@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@@H](O)COc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C33H39N2O8PS/c1-25(19-26-13-16-31(17-14-26)44(37,38)24-43-29-11-7-4-8-12-29)34-21-28(36)23-41-30-15-18-33(32(20-30)35-45(2,39)40)42-22-27-9-5-3-6-10-27/h3-18,20,25,28,34-36H,19,21-24H2,1-2H3,(H,37,38)/t25-,28+/m0/s1
InChIKeyLKMWBZAZXNCMRR-LBNVMWSVSA-N
MW654.72 g/mol
LogP4.53
Rot. Bonds17

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

[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid (PubChem CID 67683595) has the molecular formula C33H39N2O8PS and a molecular weight of 654.72 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
PubChem CID67683595
Molecular FormulaC33H39N2O8PS
Molecular Weight654.72 g/mol
Exact Mass654.22
IUPAC Name[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
SMILESC[C@@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@@H](O)COc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C33H39N2O8PS/c1-25(19-26-13-16-31(17-14-26)44(37,38)24-43-29-11-7-4-8-12-29)34-21-28(36)23-41-30-15-18-33(32(20-30)35-45(2,39)40)42-22-27-9-5-3-6-10-27/h3-18,20,25,28,34-36H,19,21-24H2,1-2H3,(H,37,38)/t25-,28+/m0/s1
InChIKeyLKMWBZAZXNCMRR-LBNVMWSVSA-N
XLogP4.53
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11386674
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
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The IUPAC name of [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid (CID 67683595) is [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The canonical SMILES for [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid is C[C@@H](Cc1ccc(P(=O)(O)COc2ccccc2)cc1)NC[C@@H](O)COc1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
The InChIKey is LKMWBZAZXNCMRR-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H39N2O8PS/c1-25(19-26-13-16-31(17-14-26)44(37,38)24-43-29-11-7-4-8-12-29)34-21-28(36)23-41-30-15-18-33(32(20-30)35-45(2,39)40)42-22-27-9-5-3-6-10-27/h3-18,20,25,28,34-36H,19,21-24H2,1-2H3,(H,37,38)/t25-,28+/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid?
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid has a molecular weight of 654.72 g/mol, XLogP of 4.53, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid is sourced from PubChem (CID 67683595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).