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100929-65-5 molecular structure
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(2S)-2-[(2S)-2-{2-[(2R)-2-aminopropanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid

ChemBase ID: 131856
Molecular Formular: C21H33N5O6S
Molecular Mass: 483.58162
Monoisotopic Mass: 483.2151548
SMILES and InChIs

SMILES:
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N)N.CC(=O)O
Canonical SMILES:
CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](N)C
InChI:
InChI=1S/C19H29N5O4S.C2H4O2/c1-12(20)18(27)22-11-16(25)23-15(10-13-6-4-3-5-7-13)19(28)24-14(17(21)26)8-9-29-2;1-2(3)4/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,26)(H,22,27)(H,23,25)(H,24,28);1H3,(H,3,4)/t12-,14+,15+;/m1./s1
InChIKey:
NXZJEQONDQLTQF-WEMUQIOZSA-N

Cite this record

CBID:131856 http://www.chembase.cn/molecule-131856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-{2-[(2R)-2-aminopropanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-{2-[(2R)-2-aminopropanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid
Synonyms
D-Ala-Gly-Phe-Met-NH2
[des-Tyr1, D-Ala2]-Methionine enkephalinamide acetate salt
CAS Number
100929-65-5
MDL Number
MFCD00133256
PubChem SID
162226133
PubChem CID
71308482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.116523  H Acceptors
H Donor LogD (pH = 5.5) -3.712189 
LogD (pH = 7.4) -2.0233204  Log P -1.2562205 
Molar Refractivity 111.4255 cm3 Polarizability 43.7375 Å3
Polar Surface Area 156.41 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product 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
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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