bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid

C14H31N3O6S3 — CID 88879582

IUPACbis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/2C5H11NO2S.C4H9NO2S/c2*1-9-3-2-4(6)5(7)8;5-3(1-2-8)4(6)7/h2*4H,2-3,6H2,1H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*4-;3-/m000/s1
InChIKeyZPJKDQJSCIMMGB-PSKQQMADSA-N
MW433.62 g/mol
LogP0.02
Rot. Bonds11

About bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid

bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 88879582) has the molecular formula C14H31N3O6S3 and a molecular weight of 433.62 g/mol. Its IUPAC name is bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Namebis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
PubChem CID88879582
Molecular FormulaC14H31N3O6S3
Molecular Weight433.62 g/mol
Exact Mass433.14
IUPAC Namebis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
SMILESCSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/2C5H11NO2S.C4H9NO2S/c2*1-9-3-2-4(6)5(7)8;5-3(1-2-8)4(6)7/h2*4H,2-3,6H2,1H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*4-;3-/m000/s1
InChIKeyZPJKDQJSCIMMGB-PSKQQMADSA-N
XLogP0.02
TPSA189.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 50.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid with MolForge

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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
bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
CID 166790626
(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
CID 122236767
(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;formaldehyde
CID 161434008

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid?
The IUPAC name of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid (CID 88879582) is bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid is CSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.N[C@@H](CCS)C(=O)O.
What is the InChIKey of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid?
The InChIKey is ZPJKDQJSCIMMGB-PSKQQMADSA-N. The full InChI is InChI=1S/2C5H11NO2S.C4H9NO2S/c2*1-9-3-2-4(6)5(7)8;5-3(1-2-8)4(6)7/h2*4H,2-3,6H2,1H3,(H,7,8);3,8H,1-2,5H2,(H,6,7)/t2*4-;3-/m000/s1.
What are the key properties of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid?
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 433.62 g/mol, XLogP of 0.02, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 88879582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).