(2S)-2-(dibenzylazaniumyl)propanoate

C17H19NO2 — CID 42201076

IUPAC(2S)-2-(dibenzylazaniumyl)propanoate
SMILESC[C@@H](C(=O)[O-])[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-14(17(19)20)18(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyLEANCXGFUTZVNL-AWEZNQCLSA-N
MW269.34 g/mol
LogP0.41
Rot. Bonds6

About (2S)-2-(dibenzylazaniumyl)propanoate

(2S)-2-(dibenzylazaniumyl)propanoate (PubChem CID 42201076) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-(dibenzylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(dibenzylazaniumyl)propanoate
PubChem CID42201076
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-(dibenzylazaniumyl)propanoate
SMILESC[C@@H](C(=O)[O-])[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-14(17(19)20)18(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyLEANCXGFUTZVNL-AWEZNQCLSA-N
XLogP0.41
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
CID 42300502
2-(2-phenylethyl)propanedioate
CID 21465102
2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
CID 42263380
benzylazanium;(2R)-2-phenylpropanoate
CID 139061083
disodium;2-benzylpropanedioate
CID 141289309
oxalic acid;1-phenylpropan-2-ol
CID 162336088
benzyl-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274743
2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
CID 42339448
benzyltin(3+) triacetate
CID 161126164
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
(2S)-2-(diethylazaniumyl)-2-phenylacetate
CID 6965687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylazaniumyl)propanoate?
The IUPAC name of (2S)-2-(dibenzylazaniumyl)propanoate (CID 42201076) is (2S)-2-(dibenzylazaniumyl)propanoate.
What is the SMILES notation for (2S)-2-(dibenzylazaniumyl)propanoate?
The canonical SMILES for (2S)-2-(dibenzylazaniumyl)propanoate is C[C@@H](C(=O)[O-])[NH+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylazaniumyl)propanoate?
The InChIKey is LEANCXGFUTZVNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO2/c1-14(17(19)20)18(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(dibenzylazaniumyl)propanoate?
(2S)-2-(dibenzylazaniumyl)propanoate has a molecular weight of 269.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylazaniumyl)propanoate is sourced from PubChem (CID 42201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).