[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride

C11H24ClN2O5+ — CID 174606906

IUPAC[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
SMILESC[C@@H](O)[C@H](N)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.Cl
InChIInChI=1S/C11H22N2O5.ClH/c1-7(14)10(12)11(17)18-8(5-9(15)16)6-13(2,3)4;/h7-8,10,14H,5-6,12H2,1-4H3;1H/p+1/t7-,8+,10+;/m1./s1
InChIKeySRVPDIKFNUDHND-QVUDESDKSA-O
MW299.78 g/mol
LogP-0.79
Rot. Bonds7

About [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride

[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride (PubChem CID 174606906) has the molecular formula C11H24ClN2O5+ and a molecular weight of 299.78 g/mol. Its IUPAC name is [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
PubChem CID174606906
Molecular FormulaC11H24ClN2O5+
Molecular Weight299.78 g/mol
Exact Mass299.14
IUPAC Name[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
SMILESC[C@@H](O)[C@H](N)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.Cl
InChIInChI=1S/C11H22N2O5.ClH/c1-7(14)10(12)11(17)18-8(5-9(15)16)6-13(2,3)4;/h7-8,10,14H,5-6,12H2,1-4H3;1H/p+1/t7-,8+,10+;/m1./s1
InChIKeySRVPDIKFNUDHND-QVUDESDKSA-O
XLogP-0.79
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 5-0.79
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

[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
CID 53477824
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-3-carboxy-2-(2-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 174561752
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
CID 156961147
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[3-carboxy-2-(2-carboxy-3,3,3-trideuteriopropanoyl)oxypropyl]-trimethylazanium chloride
CID 71750420
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
CID 167418351

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride?
The IUPAC name of [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride (CID 174606906) is [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride.
What is the SMILES notation for [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride?
The canonical SMILES for [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride is C[C@@H](O)[C@H](N)C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C.Cl.
What is the InChIKey of [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride?
The InChIKey is SRVPDIKFNUDHND-QVUDESDKSA-O. The full InChI is InChI=1S/C11H22N2O5.ClH/c1-7(14)10(12)11(17)18-8(5-9(15)16)6-13(2,3)4;/h7-8,10,14H,5-6,12H2,1-4H3;1H/p+1/t7-,8+,10+;/m1./s1.
What are the key properties of [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride?
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride has a molecular weight of 299.78 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride is sourced from PubChem (CID 174606906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).