[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate

C16H21NO5S — CID 14647133

IUPAC[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
SMILESCC(C)NC[C@H](COc1cccc2ccccc12)OS(=O)(=O)O
InChIInChI=1S/C16H21NO5S/c1-12(2)17-10-14(22-23(18,19)20)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11H2,1-2H3,(H,18,19,20)/t14-/m1/s1
InChIKeyKELUCDAMKVBJTE-CQSZACIVSA-N
MW339.41 g/mol
LogP2.40
Rot. Bonds8

About [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate

[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate (PubChem CID 14647133) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
PubChem CID14647133
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
SMILESCC(C)NC[C@H](COc1cccc2ccccc12)OS(=O)(=O)O
InChIInChI=1S/C16H21NO5S/c1-12(2)17-10-14(22-23(18,19)20)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11H2,1-2H3,(H,18,19,20)/t14-/m1/s1
InChIKeyKELUCDAMKVBJTE-CQSZACIVSA-N
XLogP2.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate (CID 14647133) is [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate is CC(C)NC[C@H](COc1cccc2ccccc12)OS(=O)(=O)O.
What is the InChIKey of [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate?
The InChIKey is KELUCDAMKVBJTE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-12(2)17-10-14(22-23(18,19)20)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11H2,1-2H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate?
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate has a molecular weight of 339.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 14647133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).