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24425-53-4 molecular structure
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2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-(propylsulfanyl)ethyl}carbamoyl)butanoic acid

ChemBase ID: 153332
Molecular Formular: C13H23N3O6S
Molecular Mass: 349.40322
Monoisotopic Mass: 349.13075647
SMILES and InChIs

SMILES:
CCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES:
CCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI:
InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
InChIKey:
IJQSYVSEZCHJFD-UHFFFAOYSA-N

Cite this record

CBID:153332 http://www.chembase.cn/molecule-153332.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-(propylsulfanyl)ethyl}carbamoyl)butanoic acid
IUPAC Traditional name
2-amino-4-{[1-(carboxymethylcarbamoyl)-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid
Synonyms
S-Propylglutathione
CAS Number
24425-53-4
MDL Number
MFCD00056732
PubChem SID
24898636
162247471
PubChem CID
279817

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 279817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8122661  H Acceptors
H Donor LogD (pH = 5.5) -5.363395 
LogD (pH = 7.4) -6.909117  Log P -3.712749 
Molar Refractivity 83.0877 cm3 Polarizability 32.91377 Å3
Polar Surface Area 158.82 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
Empirical Formula (Hill Notation)
C13H23N3O6S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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