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157723-51-8 molecular structure
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(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid

ChemBase ID: 167321
Molecular Formular: C15H26N4O7S
Molecular Mass: 406.45454
Monoisotopic Mass: 406.15222019
SMILES and InChIs

SMILES:
OC(=O)[C@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CSC(=O)N(CC)CC)N
Canonical SMILES:
CCN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC
InChI:
InChI=1S/C15H26N4O7S/c1-3-19(4-2)15(26)27-8-10(13(23)17-7-12(21)22)18-11(20)6-5-9(16)14(24)25/h9-10H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
InChIKey:
WZXBYDBYBIGAQN-UWVGGRQHSA-N

Cite this record

CBID:167321 http://www.chembase.cn/molecule-167321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(diethylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
Synonyms
2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-diethylcarbamoylsulfanyl-ethylcarbamoyl]butiric Acid
L-γ-Glutamyl-S-[(diethylamino)carbonyl]-L-cysteinyl-glycine
S-(N,N-Diethylcarbamoyl)glutathione
CAS Number
157723-51-8
PubChem SID
162261454
PubChem CID
29978335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D443920 external link Add to cart
PubChem 29978335 external link
Data Source Data ID Price
TRC
D443920 external link Add to cart Please log in.
Data Source Data ID
PubChem 29978335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7450781  H Acceptors
H Donor LogD (pH = 5.5) -6.250451 
LogD (pH = 7.4) -7.5384216  Log P -4.29074 
Molar Refractivity 96.55 cm3 Polarizability 37.909874 Å3
Polar Surface Area 179.13 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Slightly Soluble in Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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