(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate

C13H13NO2 — CID 6927613

IUPAC(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate
SMILES[NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)[O-]
InChIInChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
InChIKeyJPZXHKDZASGCLU-LBPRGKRZSA-N
MW215.25 g/mol
LogP-0.26
Rot. Bonds3

About (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate

(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate (PubChem CID 6927613) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate
PubChem CID6927613
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate
SMILES[NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)[O-]
InChIInChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
InChIKeyJPZXHKDZASGCLU-LBPRGKRZSA-N
XLogP-0.26
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate (CID 6927613) is (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate is [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate?
The InChIKey is JPZXHKDZASGCLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate?
(2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate has a molecular weight of 215.25 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 6927613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).