tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane

C20H48N4O8S6 — CID 173050737

IUPACtetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
SMILESCC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.S.S
InChIInChI=1S/4C5H11NO2S.2H2S/c4*1-5(2,9)3(6)4(7)8;;/h4*3,9H,6H2,1-2H3,(H,7,8);2*1H2/t4*3-;;/m0000../s1
InChIKeyNXWZKYAMERABAD-AABFXYGWSA-N
MW665.03 g/mol
LogP0.65
Rot. Bonds8

About tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane

tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane (PubChem CID 173050737) has the molecular formula C20H48N4O8S6 and a molecular weight of 665.03 g/mol. Its IUPAC name is tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane.

Molecular Properties

Compound Nametetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
PubChem CID173050737
Molecular FormulaC20H48N4O8S6
Molecular Weight665.03 g/mol
Exact Mass664.18
IUPAC Nametetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
SMILESCC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.S.S
InChIInChI=1S/4C5H11NO2S.2H2S/c4*1-5(2,9)3(6)4(7)8;;/h4*3,9H,6H2,1-2H3,(H,7,8);2*1H2/t4*3-;;/m0000../s1
InChIKeyNXWZKYAMERABAD-AABFXYGWSA-N
XLogP0.65
TPSA253.28 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.03
LogP ≤ 50.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;trithiaselenetane
CID 88623637
(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
(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
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;dec-1-ene
CID 87392704

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane?
The IUPAC name of tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane (CID 173050737) is tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane.
What is the SMILES notation for tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane?
The canonical SMILES for tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane is CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.CC(C)(S)[C@@H](N)C(=O)O.S.S.
What is the InChIKey of tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane?
The InChIKey is NXWZKYAMERABAD-AABFXYGWSA-N. The full InChI is InChI=1S/4C5H11NO2S.2H2S/c4*1-5(2,9)3(6)4(7)8;;/h4*3,9H,6H2,1-2H3,(H,7,8);2*1H2/t4*3-;;/m0000../s1.
What are the key properties of tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane?
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane has a molecular weight of 665.03 g/mol, XLogP of 0.65, 8 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane is sourced from PubChem (CID 173050737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).