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

C9H21N2O2+ — CID 88607346

IUPAC[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
SMILESCCN[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-/m0/s1
InChIKeyNQTUHDZTZPAYJC-QMMMGPOBSA-O
MW189.28 g/mol
LogP0.15
Rot. Bonds6

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

[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium (PubChem CID 88607346) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
PubChem CID88607346
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
SMILESCCN[C@@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-/m0/s1
InChIKeyNQTUHDZTZPAYJC-QMMMGPOBSA-O
XLogP0.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2S)-3-carboxy-2-(octoxycarbonylamino)propyl]-trimethylazanium
CID 11034440
[(2S)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 10992497
[(2R)-3-carboxy-2-(undecylsulfonylamino)propyl]-trimethylazanium
CID 11728587
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium (CID 88607346) is [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium is CCN[C@@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
The InChIKey is NQTUHDZTZPAYJC-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1/t8-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium is sourced from PubChem (CID 88607346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).