2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium

C21H47NO2PS+ — CID 87299364

IUPAC2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.CSCCC(N)C(=O)O
InChIInChI=1S/C16H36P.C5H11NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9-3-2-4(6)5(7)8/h5-16H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;
InChIKeyRVSJTJOBOWNACP-UHFFFAOYSA-N
MW408.65 g/mol
LogP6.36
Rot. Bonds16

About 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium

2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium (PubChem CID 87299364) has the molecular formula C21H47NO2PS+ and a molecular weight of 408.65 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
PubChem CID87299364
Molecular FormulaC21H47NO2PS+
Molecular Weight408.65 g/mol
Exact Mass408.31
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.CSCCC(N)C(=O)O
InChIInChI=1S/C16H36P.C5H11NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9-3-2-4(6)5(7)8/h5-16H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;
InChIKeyRVSJTJOBOWNACP-UHFFFAOYSA-N
XLogP6.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium (CID 87299364) is 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium?
The InChIKey is RVSJTJOBOWNACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C5H11NO2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9-3-2-4(6)5(7)8/h5-16H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium?
2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium has a molecular weight of 408.65 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium is sourced from PubChem (CID 87299364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).