(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C13H28ClN3O4 — CID 162337925

IUPAC(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)[C@@H](N)CCCCN.Cl
InChIInChI=1S/C13H27N3O4.ClH/c1-16(2,3)9-10(8-12(17)18)20-13(19)11(15)6-4-5-7-14;/h10-11H,4-9,14-15H2,1-3H3;1H/t10-,11+;/m1./s1
InChIKeyHQDOHVUQUWCURY-DHXVBOOMSA-N
MW325.84 g/mol
LogP-1.38
Rot. Bonds10

About (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride

(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 162337925) has the molecular formula C13H28ClN3O4 and a molecular weight of 325.84 g/mol. Its IUPAC name is (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID162337925
Molecular FormulaC13H28ClN3O4
Molecular Weight325.84 g/mol
Exact Mass325.18
IUPAC Name(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)[C@@H](N)CCCCN.Cl
InChIInChI=1S/C13H27N3O4.ClH/c1-16(2,3)9-10(8-12(17)18)20-13(19)11(15)6-4-5-7-14;/h10-11H,4-9,14-15H2,1-3H3;1H/t10-,11+;/m1./s1
InChIKeyHQDOHVUQUWCURY-DHXVBOOMSA-N
XLogP-1.38
TPSA118.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
(3S)-3-aminooxy-4-(trimethylazaniumyl)butanoate
CID 57347276
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 162337925) is (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride is C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)[C@@H](N)CCCCN.Cl.
What is the InChIKey of (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is HQDOHVUQUWCURY-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H27N3O4.ClH/c1-16(2,3)9-10(8-12(17)18)20-13(19)11(15)6-4-5-7-14;/h10-11H,4-9,14-15H2,1-3H3;1H/t10-,11+;/m1./s1.
What are the key properties of (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of -1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 162337925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).