2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate

C25H32N2O6S — CID 155222284

IUPAC2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCOCCS(=O)(=O)CCOc1cccc2c1C=C(c1ccccc1)CC2
InChIInChI=1S/C25H32N2O6S/c26-18-23(27)25(28)33-12-11-31-13-15-34(29,30)16-14-32-24-8-4-7-20-9-10-21(17-22(20)24)19-5-2-1-3-6-19/h1-8,17,23H,9-16,18,26-27H2
InChIKeyDKRDZWBVSZUOSF-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.81
Rot. Bonds13

About 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate

2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate (PubChem CID 155222284) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
PubChem CID155222284
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCOCCS(=O)(=O)CCOc1cccc2c1C=C(c1ccccc1)CC2
InChIInChI=1S/C25H32N2O6S/c26-18-23(27)25(28)33-12-11-31-13-15-34(29,30)16-14-32-24-8-4-7-20-9-10-21(17-22(20)24)19-5-2-1-3-6-19/h1-8,17,23H,9-16,18,26-27H2
InChIKeyDKRDZWBVSZUOSF-UHFFFAOYSA-N
XLogP1.81
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate?
The IUPAC name of 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate (CID 155222284) is 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate.
What is the SMILES notation for 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate?
The canonical SMILES for 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCOCCS(=O)(=O)CCOc1cccc2c1C=C(c1ccccc1)CC2.
What is the InChIKey of 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate?
The InChIKey is DKRDZWBVSZUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c26-18-23(27)25(28)33-12-11-31-13-15-34(29,30)16-14-32-24-8-4-7-20-9-10-21(17-22(20)24)19-5-2-1-3-6-19/h1-8,17,23H,9-16,18,26-27H2.
What are the key properties of 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate?
2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate has a molecular weight of 488.61 g/mol, XLogP of 1.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate is sourced from PubChem (CID 155222284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).