[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium

C7H16NO3+ — CID 46216017

IUPAC[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
SMILES[2H][C@](O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1/i6D
InChIKeyPHIQHXFUZVPYII-MDBQEPHZSA-O
MW163.22 g/mol
LogP-0.47
Rot. Bonds4

About [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium

[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium (PubChem CID 46216017) has the molecular formula C7H16NO3+ and a molecular weight of 163.22 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
PubChem CID46216017
Molecular FormulaC7H16NO3+
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
SMILES[2H][C@](O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1/i6D
InChIKeyPHIQHXFUZVPYII-MDBQEPHZSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.47
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

[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
2-(carboxymethyl)but-3-enyl-trimethylazanium
CID 91397214
(2-acetyloxy-3-carboxy-2,3,3-trideuteriopropyl)-trimethylazanium
CID 126519204

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium (CID 46216017) is [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium is [2H][C@](O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium?
The InChIKey is PHIQHXFUZVPYII-MDBQEPHZSA-O. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1/i6D.
What are the key properties of [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium?
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium has a molecular weight of 163.22 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 46216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).