[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium

C12H24NO4S+ — CID 167380961

IUPAC[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium
SMILESCC(C)(C)SC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)18-11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/p+1/t9-/m1/s1
InChIKeyRPFZTSLCUJFFHL-SECBINFHSA-O
MW278.39 g/mol
LogP2.20
Rot. Bonds5

About [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium

[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium (PubChem CID 167380961) has the molecular formula C12H24NO4S+ and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium
PubChem CID167380961
Molecular FormulaC12H24NO4S+
Molecular Weight278.39 g/mol
Exact Mass278.14
IUPAC Name[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium
SMILESCC(C)(C)SC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4S/c1-12(2,3)18-11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/p+1/t9-/m1/s1
InChIKeyRPFZTSLCUJFFHL-SECBINFHSA-O
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.20
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

[(2R)-3-carboxy-2-propan-2-ylsulfanylcarbonyloxypropyl]-trimethylazanium
CID 167418351
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(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-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-nitrosooxypropyl]-trimethylazanium
CID 11345811
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium (CID 167380961) is [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium is CC(C)(C)SC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is RPFZTSLCUJFFHL-SECBINFHSA-O. The full InChI is InChI=1S/C12H23NO4S/c1-12(2,3)18-11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium?
[(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 278.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-tert-butylsulfanylcarbonyloxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 167380961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).