[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid

C22H46N3O6+ — CID 87390683

IUPAC[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
SMILESCOCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=CO
InChIInChI=1S/C21H43N3O4.CH2O2/c1-24(2,3)18-19(17-20(25)26)23-21(27)22-15-13-11-9-7-5-6-8-10-12-14-16-28-4;2-1-3/h19H,5-18H2,1-4H3,(H2-,22,23,25,26,27);1H,(H,2,3)/p+1/t19-;/m1./s1
InChIKeyXEVNWTGKUDILTH-FSRHSHDFSA-O
MW448.63 g/mol
LogP3.08
Rot. Bonds18

About [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid

[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid (PubChem CID 87390683) has the molecular formula C22H46N3O6+ and a molecular weight of 448.63 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
PubChem CID87390683
Molecular FormulaC22H46N3O6+
Molecular Weight448.63 g/mol
Exact Mass448.34
IUPAC Name[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
SMILESCOCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=CO
InChIInChI=1S/C21H43N3O4.CH2O2/c1-24(2,3)18-19(17-20(25)26)23-21(27)22-15-13-11-9-7-5-6-8-10-12-14-16-28-4;2-1-3/h19H,5-18H2,1-4H3,(H2-,22,23,25,26,27);1H,(H,2,3)/p+1/t19-;/m1./s1
InChIKeyXEVNWTGKUDILTH-FSRHSHDFSA-O
XLogP3.08
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
[(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
[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium
CID 87390573
(3R)-3-(nonylcarbamoylamino)-4-(trimethylazaniumyl)butanoate
CID 11012931
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid?
The IUPAC name of [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid (CID 87390683) is [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid.
What is the SMILES notation for [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid?
The canonical SMILES for [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid is COCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.O=CO.
What is the InChIKey of [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid?
The InChIKey is XEVNWTGKUDILTH-FSRHSHDFSA-O. The full InChI is InChI=1S/C21H43N3O4.CH2O2/c1-24(2,3)18-19(17-20(25)26)23-21(27)22-15-13-11-9-7-5-6-8-10-12-14-16-28-4;2-1-3/h19H,5-18H2,1-4H3,(H2-,22,23,25,26,27);1H,(H,2,3)/p+1/t19-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid?
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid has a molecular weight of 448.63 g/mol, XLogP of 3.08, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid is sourced from PubChem (CID 87390683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).