Home > Compound List > Compound details
24425-56-7 molecular structure
click picture or here to close

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid

ChemBase ID: 132501
Molecular Formular: C16H29N3O6S
Molecular Mass: 391.48296
Monoisotopic Mass: 391.17770666
SMILES and InChIs

SMILES:
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Canonical SMILES:
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
InChIKey:
HXJDWCWJDCOHDG-RYUDHWBXSA-N

Cite this record

CBID:132501 http://www.chembase.cn/molecule-132501.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
S-hexylglutathione
Synonyms
S-Hexylglutathione
S-Hexyl-L-glutathione reduced
S-Hexyl-L-glutathione
还原型 S-己基-L-谷胱甘肽
S-己基-L-谷胱甘肽
CAS Number
24425-56-7
MDL Number
MFCD00056735
Beilstein Number
5629635
PubChem SID
162226778
PubChem CID
97536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8122584  H Acceptors
H Donor LogD (pH = 5.5) -4.0296965 
LogD (pH = 7.4) -5.5754128  Log P -2.3790438 
Molar Refractivity 96.8907 cm3 Polarizability 38.378784 Å3
Polar Surface Area 158.82 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-202 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (TLC) expand Show data source
98% expand Show data source
Linear Formula
HO2CCH(NH2)CH2CH2CONHCH[CH2SCH2(CH2)4CH3]CONHCH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H6886 external link
Amino Acid Sequence
S-Hexyl-Glu-Cys-Gly
Application
Ligand useful for affinity chromatography of glutathione-S-transferase and glutathione peroxidase.
包装
1 g in poly bottle
25, 100, 250 mg in poly bottle
Sigma Aldrich - 53190 external link
Other Notes
Useful ligand for affinity chromatography of glutathione S-transferase and glutathione peroxidase1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle