[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium

C11H22NO4S+ — CID 167418351

IUPAC[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
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/p+1/t9-/m1/s1
InChIKeyKSYHBJPTGBYYAU-SECBINFHSA-O
MW264.37 g/mol
LogP1.81
Rot. Bonds6

About [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium (PubChem CID 167418351) has the molecular formula C11H22NO4S+ and a molecular weight of 264.37 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
PubChem CID167418351
Molecular FormulaC11H22NO4S+
Molecular Weight264.37 g/mol
Exact Mass264.13
IUPAC Name[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
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/p+1/t9-/m1/s1
InChIKeyKSYHBJPTGBYYAU-SECBINFHSA-O
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propan-2-ylsulfanylcarbonyloxy-4-(trimethylazaniumyl)butanoate
CID 167418315
[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium
CID 167380961
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
CID 156960914
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium (CID 167418351) is [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium is CC(C)SC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium?
The InChIKey is KSYHBJPTGBYYAU-SECBINFHSA-O. 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/p+1/t9-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium has a molecular weight of 264.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium is sourced from PubChem (CID 167418351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).