2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C16H33ClN2O6 — CID 174438411

IUPAC2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCC(C)C(N)C(=O)O.Cl
InChIInChI=1S/C10H19NO4.C6H13NO2.ClH/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;1-3-4(2)5(7)6(8)9;/h8H,5-7H2,1-4H3;4-5H,3,7H2,1-2H3,(H,8,9);1H
InChIKeyFRGVYIBGRGFSGA-UHFFFAOYSA-N
MW384.90 g/mol
LogP0.02
Rot. Bonds9

About 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride

2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 174438411) has the molecular formula C16H33ClN2O6 and a molecular weight of 384.90 g/mol. Its IUPAC name is 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID174438411
Molecular FormulaC16H33ClN2O6
Molecular Weight384.90 g/mol
Exact Mass384.20
IUPAC Name2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCC(C)C(N)C(=O)O.Cl
InChIInChI=1S/C10H19NO4.C6H13NO2.ClH/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;1-3-4(2)5(7)6(8)9;/h8H,5-7H2,1-4H3;4-5H,3,7H2,1-2H3,(H,8,9);1H
InChIKeyFRGVYIBGRGFSGA-UHFFFAOYSA-N
XLogP0.02
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118437373
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate;hydrochloride
CID 126456054
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 174438411) is 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride is CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCC(C)C(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is FRGVYIBGRGFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.C6H13NO2.ClH/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;1-3-4(2)5(7)6(8)9;/h8H,5-7H2,1-4H3;4-5H,3,7H2,1-2H3,(H,8,9);1H.
What are the key properties of 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 0.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 174438411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).