(2S)-2-(phenylazaniumyl)propanoate

C9H11NO2 — CID 6946449

IUPAC(2S)-2-(phenylazaniumyl)propanoate
SMILESC[C@H]([NH2+]c1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChIKeyXWKAVQKJQBISOL-ZETCQYMHSA-N
MW165.19 g/mol
LogP-0.98
Rot. Bonds3

About (2S)-2-(phenylazaniumyl)propanoate

(2S)-2-(phenylazaniumyl)propanoate (PubChem CID 6946449) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (2S)-2-(phenylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(phenylazaniumyl)propanoate
PubChem CID6946449
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(2S)-2-(phenylazaniumyl)propanoate
SMILESC[C@H]([NH2+]c1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChIKeyXWKAVQKJQBISOL-ZETCQYMHSA-N
XLogP-0.98
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylazaniumyl)propanoate?
The IUPAC name of (2S)-2-(phenylazaniumyl)propanoate (CID 6946449) is (2S)-2-(phenylazaniumyl)propanoate.
What is the SMILES notation for (2S)-2-(phenylazaniumyl)propanoate?
The canonical SMILES for (2S)-2-(phenylazaniumyl)propanoate is C[C@H]([NH2+]c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(phenylazaniumyl)propanoate?
The InChIKey is XWKAVQKJQBISOL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(phenylazaniumyl)propanoate?
(2S)-2-(phenylazaniumyl)propanoate has a molecular weight of 165.19 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylazaniumyl)propanoate is sourced from PubChem (CID 6946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).