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

C22H28N2O3 — CID 25064258

IUPAC(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1cccc(CCc2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1
InChIKeyWSVAAOUWQINHHB-HXUWFJFHSA-N
MW368.48 g/mol
LogP1.42
Rot. Bonds9

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

(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 25064258) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID25064258
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1cccc(CCc2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1
InChIKeyWSVAAOUWQINHHB-HXUWFJFHSA-N
XLogP1.42
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
CID 70361695
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
potassium 3-benzamidohexanoate
CID 101304473
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68741685
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743729
3-[[2-methoxyethyl-(4-phenylphenyl)carbamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68742778
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 25064258) is (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@@H](CC(=O)[O-])NC(=O)c1cccc(CCc2ccccc2)c1.
What is the InChIKey of (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is WSVAAOUWQINHHB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-24(2,3)16-20(15-21(25)26)23-22(27)19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,20H,12-13,15-16H2,1-3H3,(H-,23,25,26,27)/t20-/m1/s1.
What are the key properties of (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 368.48 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 25064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).