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94825-43-1 molecular structure
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(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

ChemBase ID: 134088
Molecular Formular: C18H26N4O5S
Molecular Mass: 410.48784
Monoisotopic Mass: 410.16239095
SMILES and InChIs

SMILES:
CSCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
Canonical SMILES:
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccccc1
InChI:
InChI=1S/C18H26N4O5S/c1-28-8-7-13(18(26)27)22-17(25)14(9-12-5-3-2-4-6-12)21-16(24)11-20-15(23)10-19/h2-6,13-14H,7-11,19H2,1H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-/m0/s1
InChIKey:
KWHAJHJQOWBJEG-KBPBESRZSA-N

Cite this record

CBID:134088 http://www.chembase.cn/molecule-134088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
Synonyms
Gly-Gly-Phe-Met
[des-Tyr1]-Methionine enkephalin
CAS Number
94825-43-1
MDL Number
MFCD00076427
PubChem SID
162228365
PubChem CID
3080880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E2256 external link Add to cart Please log in.
Data Source Data ID
PubChem 3080880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6128852  H Acceptors
H Donor LogD (pH = 5.5) -3.2824595 
LogD (pH = 7.4) -3.402424  Log P -3.2833185 
Molar Refractivity 105.1094 cm3 Polarizability 41.23339 Å3
Polar Surface Area 150.62 Å2 Rotatable Bonds 12 
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
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E2256 external link
Application
A tetrapeptide important for the study of enkephalinase inhibition
Biochem/physiol Actions
Enkephalinase inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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