(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane

C5H11NO2S4Se — CID 88623637

IUPAC(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
SMILESCC(C)(S)[C@H](N)C(=O)O.S1S[Se]S1
InChIInChI=1S/C5H11NO2S.S3Se/c1-5(2,9)3(6)4(7)8;1-2-4-3-1/h3,9H,6H2,1-2H3,(H,7,8);/t3-;/m1./s1
InChIKeyACYZAAAKRLTZOJ-AENDTGMFSA-N
MW324.38 g/mol
LogP1.67
Rot. Bonds2

About (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane

(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane (PubChem CID 88623637) has the molecular formula C5H11NO2S4Se and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
PubChem CID88623637
Molecular FormulaC5H11NO2S4Se
Molecular Weight324.38 g/mol
Exact Mass324.88
IUPAC Name(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
SMILESCC(C)(S)[C@H](N)C(=O)O.S1S[Se]S1
InChIInChI=1S/C5H11NO2S.S3Se/c1-5(2,9)3(6)4(7)8;1-2-4-3-1/h3,9H,6H2,1-2H3,(H,7,8);/t3-;/m1./s1
InChIKeyACYZAAAKRLTZOJ-AENDTGMFSA-N
XLogP1.67
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2R)-2-(deuterioamino)-3-methyl-3-sulfanylbutanoic acid
CID 20593829
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 87642658
trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
CID 173103869
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
CID 91622674
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane?
The IUPAC name of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane (CID 88623637) is (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane?
The canonical SMILES for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane is CC(C)(S)[C@H](N)C(=O)O.S1S[Se]S1.
What is the InChIKey of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane?
The InChIKey is ACYZAAAKRLTZOJ-AENDTGMFSA-N. The full InChI is InChI=1S/C5H11NO2S.S3Se/c1-5(2,9)3(6)4(7)8;1-2-4-3-1/h3,9H,6H2,1-2H3,(H,7,8);/t3-;/m1./s1.
What are the key properties of (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane?
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane has a molecular weight of 324.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane is sourced from PubChem (CID 88623637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).