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100929-50-8 molecular structure
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(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid

ChemBase ID: 133786
Molecular Formular: C30H42N6O8S
Molecular Mass: 646.75488
Monoisotopic Mass: 646.27848333
SMILES and InChIs

SMILES:
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)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](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChI:
InChI=1S/C28H38N6O6S.C2H4O2/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2;1-2(3)4/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40);1H3,(H,3,4)/t17-,21+,22+,23+;/m1./s1
InChIKey:
CGDQCNFNHZVTLN-AUTZVVGKSA-N

Cite this record

CBID:133786 http://www.chembase.cn/molecule-133786.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-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanamide; acetic acid
Synonyms
Tyr-D-Ala-Gly-Phe-Met-NH2
[D-Ala2]-Methionine enkephalinamide acetate salt
CAS Number
100929-50-8
MDL Number
MFCD00133955
PubChem SID
162228063
PubChem CID
71308715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E2006 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.509327  H Acceptors
H Donor LogD (pH = 5.5) -2.61224 
LogD (pH = 7.4) -0.94143945  Log P -0.5803278 
Molar Refractivity 155.3228 cm3 Polarizability 60.678585 Å3
Polar Surface Area 205.74 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

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
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E2006 external link
Other Notes
Potent methionine enkephalin analog; resistant to enzymatic degradation

REFERENCES

REFERENCES

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PATENTS

PATENTS

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