[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium

C25H52N3O4+ — CID 87390573

IUPAC[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium
SMILESCOCCCCCCCCCCCCNC(=O)NC(C[N+](C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C25H51N3O4/c1-21(2)19-22(24(29)30)23(20-28(3,4)5)27-25(31)26-17-15-13-11-9-7-8-10-12-14-16-18-32-6/h21-23H,7-20H2,1-6H3,(H2-,26,27,29,30,31)/p+1/t22-,23?/m1/s1
InChIKeyXZICMXDFWVORSQ-WTQRLHSKSA-O
MW458.71 g/mol
LogP4.65
Rot. Bonds20

About [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium

[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium (PubChem CID 87390573) has the molecular formula C25H52N3O4+ and a molecular weight of 458.71 g/mol. Its IUPAC name is [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium.

Molecular Properties

Compound Name[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium
PubChem CID87390573
Molecular FormulaC25H52N3O4+
Molecular Weight458.71 g/mol
Exact Mass458.40
IUPAC Name[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium
SMILESCOCCCCCCCCCCCCNC(=O)NC(C[N+](C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C25H51N3O4/c1-21(2)19-22(24(29)30)23(20-28(3,4)5)27-25(31)26-17-15-13-11-9-7-8-10-12-14-16-18-32-6/h21-23H,7-20H2,1-6H3,(H2-,26,27,29,30,31)/p+1/t22-,23?/m1/s1
InChIKeyXZICMXDFWVORSQ-WTQRLHSKSA-O
XLogP4.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.65
H-Bond Donors ≤ 53
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

[(3R)-3-carboxy-5-methyl-2-[6-(4-phenylbutoxy)hexylcarbamoylamino]hexyl]-trimethylazanium formate
CID 67415565
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
CID 87390683
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium?
The IUPAC name of [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium (CID 87390573) is [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium.
What is the SMILES notation for [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium?
The canonical SMILES for [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium is COCCCCCCCCCCCCNC(=O)NC(C[N+](C)(C)C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium?
The InChIKey is XZICMXDFWVORSQ-WTQRLHSKSA-O. The full InChI is InChI=1S/C25H51N3O4/c1-21(2)19-22(24(29)30)23(20-28(3,4)5)27-25(31)26-17-15-13-11-9-7-8-10-12-14-16-18-32-6/h21-23H,7-20H2,1-6H3,(H2-,26,27,29,30,31)/p+1/t22-,23?/m1/s1.
What are the key properties of [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium?
[(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium has a molecular weight of 458.71 g/mol, XLogP of 4.65, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)-5-methylhexyl]-trimethylazanium is sourced from PubChem (CID 87390573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).