[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium

C17H36N3O3+ — CID 10980404

IUPAC[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/p+1/t15-/m0/s1
InChIKeyJSALLKVJVSPQDX-HNNXBMFYSA-O
MW330.49 g/mol
LogP2.59
Rot. Bonds13

About [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium

[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium (PubChem CID 10980404) has the molecular formula C17H36N3O3+ and a molecular weight of 330.49 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
PubChem CID10980404
Molecular FormulaC17H36N3O3+
Molecular Weight330.49 g/mol
Exact Mass330.28
IUPAC Name[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/p+1/t15-/m0/s1
InChIKeyJSALLKVJVSPQDX-HNNXBMFYSA-O
XLogP2.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
CID 87390683
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
CID 143927416
1-heptan-4-yl-3-pentylurea
CID 123857321
[(2S)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 10992497
[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 11728587
N'-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]-N-tetradecylcarbamimidate
CID 138398766
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium (CID 10980404) is [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium is CCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium?
The InChIKey is JSALLKVJVSPQDX-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H35N3O3/c1-5-6-7-8-9-10-11-12-18-17(23)19-15(13-16(21)22)14-20(2,3)4/h15H,5-14H2,1-4H3,(H2-,18,19,21,22,23)/p+1/t15-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium?
[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium has a molecular weight of 330.49 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 10980404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).