3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate

C21H34N2O3 — CID 66910845

IUPAC3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C21H34N2O3/c1-23(2,3)17-19(16-21(25)26)22-20(24)15-11-6-4-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,19H,4-6,8,11-12,15-17H2,1-3H3,(H-,22,24,25,26)
InChIKeyCSACZQPEZOUBTF-UHFFFAOYSA-N
MW362.51 g/mol
LogP1.90
Rot. Bonds13

About 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate

3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 66910845) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID66910845
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCc1ccccc1
InChIInChI=1S/C21H34N2O3/c1-23(2,3)17-19(16-21(25)26)22-20(24)15-11-6-4-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,19H,4-6,8,11-12,15-17H2,1-3H3,(H-,22,24,25,26)
InChIKeyCSACZQPEZOUBTF-UHFFFAOYSA-N
XLogP1.90
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
CID 68994195
(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25064258
3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]-4-(trimethylazaniumyl)butanoate
CID 66910892
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962951
N-methyl-9-phenylnonanamide
CID 118028570
potassium 15-phenylpentadecanoate
CID 23717018
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
N-(1-chlorobutan-2-yl)-4-phenylbutanamide
CID 114294201
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746
N-ethyl-6-phenylhexanamide
CID 70953257

Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate (CID 66910845) is 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(=O)CCCCCCCc1ccccc1.
What is the InChIKey of 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is CSACZQPEZOUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-23(2,3)17-19(16-21(25)26)22-20(24)15-11-6-4-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,19H,4-6,8,11-12,15-17H2,1-3H3,(H-,22,24,25,26).
What are the key properties of 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate?
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 362.51 g/mol, XLogP of 1.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 66910845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).