(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate

C10H19NO4 — CID 12879828

IUPAC(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyUFAHZIUFPNSHSL-QMMMGPOBSA-N
MW217.26 g/mol
LogP-0.85
Rot. Bonds6

About (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate

(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 12879828) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID12879828
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyUFAHZIUFPNSHSL-QMMMGPOBSA-N
XLogP-0.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
CID 53340052
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate
CID 129316412
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-propanoyloxybutanoate;hydrochloride
CID 126456054
(3R)-3-(3,3,3-trideuteriopropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002987
3-(2-hydroxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23358561
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
2-amino-3-methylpentanoic acid;3-propanoyloxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174438411
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-(3-sulfanylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 23319428

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate (CID 12879828) is (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate is CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is UFAHZIUFPNSHSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
(3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 217.26 g/mol, XLogP of -0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 12879828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).