(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid

C12H21NO9S3 — CID 90134523

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid
SMILESCSCC[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O
InChIInChI=1S/C7H8O3S.C5H11NO2S.H2O4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-9-3-2-4(6)5(7)8;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4)/t;4-;/m.0./s1
InChIKeyZIPUOVRBWHBMKX-INZIHYEWSA-N
MW419.50 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid (PubChem CID 90134523) has the molecular formula C12H21NO9S3 and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid
PubChem CID90134523
Molecular FormulaC12H21NO9S3
Molecular Weight419.50 g/mol
Exact Mass419.04
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid
SMILESCSCC[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O
InChIInChI=1S/C7H8O3S.C5H11NO2S.H2O4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-9-3-2-4(6)5(7)8;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4)/t;4-;/m.0./s1
InChIKeyZIPUOVRBWHBMKX-INZIHYEWSA-N
XLogP0.74
TPSA192.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid with MolForge

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;sulfuric acid
CID 18780207
2-amino-4-methylsulfanylbutanoic acid;hydron;iron;sulfuric acid
CID 71301295
(2S)-2-amino-4-methylsulfanylbutanoic acid;manganese;sulfuric acid;zinc;hydrate
CID 174931262
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
(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-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid (CID 90134523) is (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid is CSCC[C@H](N)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid?
The InChIKey is ZIPUOVRBWHBMKX-INZIHYEWSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11NO2S.H2O4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-9-3-2-4(6)5(7)8;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4)/t;4-;/m.0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid has a molecular weight of 419.50 g/mol, XLogP of 0.74, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;4-methylbenzenesulfonic acid;sulfuric acid is sourced from PubChem (CID 90134523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).