(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

C17H34N2O6 — CID 118437373

IUPAC(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23NO4.C5H11NO2/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;1-3(2)4(6)5(7)8/h9-10H,6-8H2,1-5H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyNPMAAKVCTOPJRF-VWMHFEHESA-N
MW362.47 g/mol
LogP-0.16
Rot. Bonds9

About (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 118437373) has the molecular formula C17H34N2O6 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID118437373
Molecular FormulaC17H34N2O6
Molecular Weight362.47 g/mol
Exact Mass362.24
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23NO4.C5H11NO2/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;1-3(2)4(6)5(7)8/h9-10H,6-8H2,1-5H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyNPMAAKVCTOPJRF-VWMHFEHESA-N
XLogP-0.16
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 5-0.16
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

2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174438411
3-(4-carboxy-3-hydroxypentanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961424
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 12879828
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 118437373) is (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is NPMAAKVCTOPJRF-VWMHFEHESA-N. The full InChI is InChI=1S/C12H23NO4.C5H11NO2/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;1-3(2)4(6)5(7)8/h9-10H,6-8H2,1-5H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate?
(2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 362.47 g/mol, XLogP of -0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 118437373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).