[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium

C22H46N3O4+ — CID 101252805

IUPAC[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCNC(=O)N[C@@](O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-21(28)24-22(29,18-20(26)27)19-25(2,3)4/h29H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t22-/m1/s1
InChIKeyRBSOJDHYNXFDCB-JOCHJYFZSA-O
MW416.63 g/mol
LogP3.86
Rot. Bonds18

About [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium

[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium (PubChem CID 101252805) has the molecular formula C22H46N3O4+ and a molecular weight of 416.63 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
PubChem CID101252805
Molecular FormulaC22H46N3O4+
Molecular Weight416.63 g/mol
Exact Mass416.35
IUPAC Name[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCNC(=O)N[C@@](O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-21(28)24-22(29,18-20(26)27)19-25(2,3)4/h29H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t22-/m1/s1
InChIKeyRBSOJDHYNXFDCB-JOCHJYFZSA-O
XLogP3.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
1-tert-butyl-3-hexylurea
CID 115571487
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
1-butyl-3-octylurea
CID 17269600
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
2-(heptylcarbamoylamino)acetic acid
CID 43129060
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium (CID 101252805) is [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium is CCCCCCCCCCCCCCNC(=O)N[C@@](O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium?
The InChIKey is RBSOJDHYNXFDCB-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-21(28)24-22(29,18-20(26)27)19-25(2,3)4/h29H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t22-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium has a molecular weight of 416.63 g/mol, XLogP of 3.86, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 101252805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).