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100929-58-6 molecular structure
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(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid; acetic acid

ChemBase ID: 130923
Molecular Formular: C30H41N5O9S
Molecular Mass: 647.73964
Monoisotopic Mass: 647.26249892
SMILES and InChIs

SMILES:
C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O
Canonical SMILES:
CC(=O)O.CSCC[C@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChI:
InChI=1S/C28H37N5O7S.C2H4O2/c1-17(31-26(37)21(29)14-19-8-10-20(34)11-9-19)25(36)30-16-24(35)32-23(15-18-6-4-3-5-7-18)27(38)33-22(28(39)40)12-13-41-2;1-2(3)4/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)(H,39,40);1H3,(H,3,4)/t17-,21+,22-,23+;/m1./s1
InChIKey:
PLNYJKTXNBXJNZ-UJKXDIGWSA-N

Cite this record

CBID:130923 http://www.chembase.cn/molecule-130923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid; acetic acid
IUPAC Traditional name
(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid; acetic acid
Synonyms
[D-Ala2, D-Met5]-Enkephalin acetate salt
CAS Number
100929-58-6
MDL Number
MFCD00133951
PubChem SID
162225201
PubChem CID
71308354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E3507 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6128778  H Acceptors
H Donor LogD (pH = 5.5) -1.8967292 
LogD (pH = 7.4) -2.0477667  Log P -1.8987638 
Molar Refractivity 153.5006 cm3 Polarizability 60.003098 Å3
Polar Surface Area 199.95 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 - E3507 external link
Amino Acid Sequence
Tyr-D-Ala-Gly-Phe-D-Met

REFERENCES

REFERENCES

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PATENTS

PATENTS

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