(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium

C8H20N2O4 — CID 87276262

IUPAC(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C5H14NO.C3H7NO3/c1-6(2,3)4-5-7;4-2(1-5)3(6)7/h7H,4-5H2,1-3H3;2,5H,1,4H2,(H,6,7)/q+1;/p-1/t;2-/m.0/s1
InChIKeyTWEQFZNNFJIALY-WNQIDUERSA-M
MW208.26 g/mol
LogP-3.26
Rot. Bonds4

About (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium

(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87276262) has the molecular formula C8H20N2O4 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID87276262
Molecular FormulaC8H20N2O4
Molecular Weight208.26 g/mol
Exact Mass208.14
IUPAC Name(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.N[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C5H14NO.C3H7NO3/c1-6(2,3)4-5-7;4-2(1-5)3(6)7/h7H,4-5H2,1-3H3;2,5H,1,4H2,(H,6,7)/q+1;/p-1/t;2-/m.0/s1
InChIKeyTWEQFZNNFJIALY-WNQIDUERSA-M
XLogP-3.26
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-3.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-hydroxypropanoate
CID 5460788
sodium 2-amino-3-hydroxypropanoate
CID 23676048
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
CID 10313496
trisodium;(2S)-2-amino-3-hydroxypropanoate;diacetate
CID 141087880
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
CID 70307313
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
carbonic acid;hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
CID 173335741
(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium (CID 87276262) is (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.N[C@@H](CO)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is TWEQFZNNFJIALY-WNQIDUERSA-M. The full InChI is InChI=1S/C5H14NO.C3H7NO3/c1-6(2,3)4-5-7;4-2(1-5)3(6)7/h7H,4-5H2,1-3H3;2,5H,1,4H2,(H,6,7)/q+1;/p-1/t;2-/m.0/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium?
(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 208.26 g/mol, XLogP of -3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87276262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).