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24435-27-6 molecular structure
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2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl}carbamoyl)butanoic acid

ChemBase ID: 133073
Molecular Formular: C18H33N3O6S
Molecular Mass: 419.53612
Monoisotopic Mass: 419.20900679
SMILES and InChIs

SMILES:
CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES:
CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI:
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
InChIKey:
MJWCZWAVSJZQNL-UHFFFAOYSA-N

Cite this record

CBID:133073 http://www.chembase.cn/molecule-133073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl}carbamoyl)butanoic acid
IUPAC Traditional name
S-octylglutathione
Synonyms
S-Octylglutathione
CAS Number
24435-27-6
MDL Number
MFCD00056737
PubChem SID
162227350
24898020
PubChem CID
4158661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O5502 external link Add to cart Please log in.
Data Source Data ID
PubChem 4158661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8122584  H Acceptors
H Donor LogD (pH = 5.5) -3.140559 
LogD (pH = 7.4) -4.6862764  Log P -1.4899064 
Molar Refractivity 106.0927 cm3 Polarizability 42.031105 Å3
Polar Surface Area 158.82 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O5502 external link
Biochem/physiol Actions
S-octylglutathione is a competitive inhibitor for glutathione S-transferases.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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