[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium

C7H16NO4+ — CID 87296299

IUPAC[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@H](O)CC(=O)O
InChIInChI=1S/C7H15NO4/c1-8(2,3)7(12)5(9)4-6(10)11/h5,7,9,12H,4H2,1-3H3/p+1/t5-,7?/m1/s1
InChIKeyDZPFJAKFIHWWDD-FOUAAFFMSA-O
MW178.21 g/mol
LogP-1.15
Rot. Bonds4

About [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium

[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium (PubChem CID 87296299) has the molecular formula C7H16NO4+ and a molecular weight of 178.21 g/mol. Its IUPAC name is [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
PubChem CID87296299
Molecular FormulaC7H16NO4+
Molecular Weight178.21 g/mol
Exact Mass178.11
IUPAC Name[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C(O)[C@H](O)CC(=O)O
InChIInChI=1S/C7H15NO4/c1-8(2,3)7(12)5(9)4-6(10)11/h5,7,9,12H,4H2,1-3H3/p+1/t5-,7?/m1/s1
InChIKeyDZPFJAKFIHWWDD-FOUAAFFMSA-O
XLogP-1.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid
CID 163050810
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896
(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
CID 91314202
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
3-(dihydroxymethyl)pentanoic acid
CID 87108659
2,3,4-trihydroxyhexanedioic acid
CID 19899983
CID 90459779
CID 90459779
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium (CID 87296299) is [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium is C[N+](C)(C)C(O)[C@H](O)CC(=O)O.
What is the InChIKey of [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium?
The InChIKey is DZPFJAKFIHWWDD-FOUAAFFMSA-O. The full InChI is InChI=1S/C7H15NO4/c1-8(2,3)7(12)5(9)4-6(10)11/h5,7,9,12H,4H2,1-3H3/p+1/t5-,7?/m1/s1.
What are the key properties of [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium?
[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium has a molecular weight of 178.21 g/mol, XLogP of -1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium is sourced from PubChem (CID 87296299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).