(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate

C22H24N2O3 — CID 68744388

IUPAC(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H24N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14,20H,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1
InChIKeyZGCJFOWZVIGZHG-HXUWFJFHSA-N
MW364.45 g/mol
LogP1.03
Rot. Bonds6

About (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68744388) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID68744388
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H24N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14,20H,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1
InChIKeyZGCJFOWZVIGZHG-HXUWFJFHSA-N
XLogP1.03
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 68744388) is (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZGCJFOWZVIGZHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14,20H,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1.
What are the key properties of (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 364.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68744388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).