(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate

C11H21NO4S — CID 167418315

IUPAC(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C)SC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(2)17-11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyKSYHBJPTGBYYAU-VIFPVBQESA-N
MW263.36 g/mol
LogP0.48
Rot. Bonds6

About (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate

(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 167418315) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID167418315
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
SMILESCC(C)SC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(2)17-11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyKSYHBJPTGBYYAU-VIFPVBQESA-N
XLogP0.48
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate (CID 167418315) is (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate is CC(C)SC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is KSYHBJPTGBYYAU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(2)17-11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate?
(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 263.36 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 167418315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).