2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

C13H26N2O7 — CID 155352070

IUPAC2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)NC(C(=O)O)C(C)O.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C7H15NO3.C6H11NO4/c1-8(2,3)5-6(9)4-7(10)11;1-3(8)5(6(10)11)7-4(2)9/h6,9H,4-5H2,1-3H3;3,5,8H,1-2H3,(H,7,9)(H,10,11)
InChIKeySFGGBENWNJYJOF-UHFFFAOYSA-N
MW322.36 g/mol
LogP-2.85
Rot. Bonds7

About 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 155352070) has the molecular formula C13H26N2O7 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID155352070
Molecular FormulaC13H26N2O7
Molecular Weight322.36 g/mol
Exact Mass322.17
IUPAC Name2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)NC(C(=O)O)C(C)O.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C7H15NO3.C6H11NO4/c1-8(2,3)5-6(9)4-7(10)11;1-3(8)5(6(10)11)7-4(2)9/h6,9H,4-5H2,1-3H3;3,5,8H,1-2H3,(H,7,9)(H,10,11)
InChIKeySFGGBENWNJYJOF-UHFFFAOYSA-N
XLogP-2.85
TPSA146.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
2-acetamido-3-hydroxybutanoic acid;2-aminoacetic acid
CID 138543857
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87549986
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
3-(1-carboxyethoxy)-4-(trimethylazaniumyl)butanoate
CID 87298828
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
CID 157413009
CID 157413009

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 155352070) is 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is CC(=O)NC(C(=O)O)C(C)O.C[N+](C)(C)CC(O)CC(=O)[O-].
What is the InChIKey of 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is SFGGBENWNJYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C6H11NO4/c1-8(2,3)5-6(9)4-7(10)11;1-3(8)5(6(10)11)7-4(2)9/h6,9H,4-5H2,1-3H3;3,5,8H,1-2H3,(H,7,9)(H,10,11).
What are the key properties of 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 322.36 g/mol, XLogP of -2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 155352070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).