[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen

C21H29NO6S — CID 153338414

IUPAC[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
SMILESCCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NC.[H][H]
InChIInChI=1S/C21H27NO6S.H2/c1-4-26-20(21(23)22-2)15-17-7-9-18(10-8-17)27-14-13-16-5-11-19(12-6-16)28-29(3,24)25;/h5-12,20H,4,13-15H2,1-3H3,(H,22,23);1H/t20-;/m0./s1
InChIKeyWLQFRPQBMUIUBH-BDQAORGHSA-N
MW423.53 g/mol
LogP2.59
Rot. Bonds11

About [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen

[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen (PubChem CID 153338414) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
PubChem CID153338414
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
SMILESCCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NC.[H][H]
InChIInChI=1S/C21H27NO6S.H2/c1-4-26-20(21(23)22-2)15-17-7-9-18(10-8-17)27-14-13-16-5-11-19(12-6-16)28-29(3,24)25;/h5-12,20H,4,13-15H2,1-3H3,(H,22,23);1H/t20-;/m0./s1
InChIKeyWLQFRPQBMUIUBH-BDQAORGHSA-N
XLogP2.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
CID 22988775
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen?
The IUPAC name of [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen (CID 153338414) is [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen.
What is the SMILES notation for [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen?
The canonical SMILES for [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen is CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NC.[H][H].
What is the InChIKey of [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen?
The InChIKey is WLQFRPQBMUIUBH-BDQAORGHSA-N. The full InChI is InChI=1S/C21H27NO6S.H2/c1-4-26-20(21(23)22-2)15-17-7-9-18(10-8-17)27-14-13-16-5-11-19(12-6-16)28-29(3,24)25;/h5-12,20H,4,13-15H2,1-3H3,(H,22,23);1H/t20-;/m0./s1.
What are the key properties of [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen?
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen has a molecular weight of 423.53 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen is sourced from PubChem (CID 153338414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).