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252256-43-2 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]hexanamido]-3-methylbutanamido]-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

ChemBase ID: 155696
Molecular Formular: C51H82N14O18
Molecular Mass: 1179.27978
Monoisotopic Mass: 1178.59315185
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccccc1)CCC(=O)O)C)CC(=O)O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)N)CCC(=O)O
InChI:
InChI=1S/C51H82N14O18/c1-25(2)39(65-45(77)32(17-19-37(69)70)59-42(74)29(53)24-66)48(80)60-30(14-9-10-20-52)44(76)64-40(26(3)4)49(81)63-35(23-38(71)72)46(78)57-27(5)41(73)58-31(16-18-36(67)68)43(75)62-34(22-28-12-7-6-8-13-28)47(79)61-33(50(82)83)15-11-21-56-51(54)55/h6-8,12-13,25-27,29-35,39-40,66H,9-11,14-24,52-53H2,1-5H3,(H,57,78)(H,58,73)(H,59,74)(H,60,80)(H,61,79)(H,62,75)(H,63,81)(H,64,76)(H,65,77)(H,67,68)(H,69,70)(H,71,72)(H,82,83)(H4,54,55,56)/t27-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1
InChIKey:
XVRVLVNUXPHGIL-ZSDPNEGOSA-N

Cite this record

CBID:155696 http://www.chembase.cn/molecule-155696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]hexanamido]-3-methylbutanamido]-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]hexanamido]-3-methylbutanamido]-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Synonyms
[Val671]-Amyloid β/A4 Precursor Protein 770 Fragment 667-676 trifluoroacetate salt
CAS Number
252256-43-2
MDL Number
MFCD02684499
PubChem SID
162249834
PubChem CID
71312205

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A2722 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312205 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0099406  H Acceptors 23 
H Donor 19  LogD (pH = 5.5) -12.834942 
LogD (pH = 7.4) -14.783462  Log P -11.903658 
Molar Refractivity 298.682 cm3 Polarizability 113.37819 Å3
Polar Surface Area 545.27 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
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
Gene Information
human ... APP(351) expand Show data source
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C51H82N14O18 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A2722 external link
Amino Acid Sequence
Ser-Glu-Val-Lys-Val-Asp-Ala-Glu-Phe-Arg
Biochem/physiol Actions
β-secretase substrate corresponding to the Met/Val substitution of the amyloid precursor protein (APP) β-secretase cleavage site.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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