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

C19H40N3O3+ — CID 11187448

IUPAC[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-20-19(25)21-17(15-18(23)24)16-22(2,3)4/h17H,5-16H2,1-4H3,(H2-,20,21,23,24,25)/p+1/t17-/m0/s1
InChIKeyLBXITKQZOZNVQI-KRWDZBQOSA-O
MW358.55 g/mol
LogP3.37
Rot. Bonds15

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

[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium (PubChem CID 11187448) has the molecular formula C19H40N3O3+ and a molecular weight of 358.55 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
PubChem CID11187448
Molecular FormulaC19H40N3O3+
Molecular Weight358.55 g/mol
Exact Mass358.31
IUPAC Name[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C19H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-20-19(25)21-17(15-18(23)24)16-22(2,3)4/h17H,5-16H2,1-4H3,(H2-,20,21,23,24,25)/p+1/t17-/m0/s1
InChIKeyLBXITKQZOZNVQI-KRWDZBQOSA-O
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.37
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

[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
(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-(undecylcarbamoylamino)propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium (CID 11187448) is [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium is CCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium?
The InChIKey is LBXITKQZOZNVQI-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-20-19(25)21-17(15-18(23)24)16-22(2,3)4/h17H,5-16H2,1-4H3,(H2-,20,21,23,24,25)/p+1/t17-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium?
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium has a molecular weight of 358.55 g/mol, XLogP of 3.37, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 11187448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).