acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C12H25ClN2O6 — CID 87549986

IUPACacetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)OC(=O)[C@H](C)N.C[N+](C)(C)C[C@H](O)CC(=O)[O-].Cl
InChIInChI=1S/C7H15NO3.C5H9NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;1-3(6)5(8)9-4(2)7;/h6,9H,4-5H2,1-3H3;3H,6H2,1-2H3;1H/t6-;3-;/m10./s1
InChIKeyXJPYALPYOAJEDX-KSNMZBQQSA-N
MW328.79 g/mol
LogP-1.96
Rot. Bonds5

About acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 87549986) has the molecular formula C12H25ClN2O6 and a molecular weight of 328.79 g/mol. Its IUPAC name is acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Nameacetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID87549986
Molecular FormulaC12H25ClN2O6
Molecular Weight328.79 g/mol
Exact Mass328.14
IUPAC Nameacetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)OC(=O)[C@H](C)N.C[N+](C)(C)C[C@H](O)CC(=O)[O-].Cl
InChIInChI=1S/C7H15NO3.C5H9NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;1-3(6)5(8)9-4(2)7;/h6,9H,4-5H2,1-3H3;3H,6H2,1-2H3;1H/t6-;3-;/m10./s1
InChIKeyXJPYALPYOAJEDX-KSNMZBQQSA-N
XLogP-1.96
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
acetyl (2R)-2-aminopropanoate
CID 11829476
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 155352070
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043
CID 157413009
CID 157413009
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 87549986) is acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is CC(=O)OC(=O)[C@H](C)N.C[N+](C)(C)C[C@H](O)CC(=O)[O-].Cl.
What is the InChIKey of acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is XJPYALPYOAJEDX-KSNMZBQQSA-N. The full InChI is InChI=1S/C7H15NO3.C5H9NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;1-3(6)5(8)9-4(2)7;/h6,9H,4-5H2,1-3H3;3H,6H2,1-2H3;1H/t6-;3-;/m10./s1.
What are the key properties of acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 328.79 g/mol, XLogP of -1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 87549986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).