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β-Amyloid (13-27)

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Description
β-Amyloid (13-27) is a peptide consisting of amino acid of 13 to 27 of beta amyloid protein.
CAS Number
148270-13-7
UNSPSC
12352209
Target
Amyloid-β
Type
Peptides
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/beta-amyloid-13-27.html
Solubility
H2O
Smiles
NCCCC[C@@H](C(O)=O)NC([C@H](CC(N)=O)NC([C@H](CO)NC(CNC([C@H](C(C)C)NC([C@H](CC(O)=O)NC([C@H](CCC(O)=O)NC([C@H](C)NC([C@H](CC1=CC=CC=C1)NC([C@@H](NC([C@H](C(C)C)NC([C@H](CC(C)C)NC([C@H](CCCCN)NC([C@H](CCC(N)=O)NC([C@@H](NC([C@@H](N)CC2=CN=CN2)=O)CC3=CN=CN3)=O)=O)=O)=O)=O)CC4=CC=CC=C4)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C84H126N24O24
Molecular Weight
1856.05
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

H-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-OH
CAS Number148270-13-7
PubChem CID172653427
IUPAC Name(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
Molecular FormulaC84H126N24O24
Molecular Weight1856.0
XLogP-11.4
Topological Polar Surface Area790
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count29
Rotatable Bond Count62
Heavy Atom Count132
Formal Charge0
Complexity3870
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C84H126N24O24/c1-43(2)30-56(102-72(119)52(22-14-16-28-85)98-73(120)53(24-26-63(88)110)99-77(124)59(34-50-38-91-42-94-50)101-71(118)51(87)33-49-37-90-41-93-49)79(126)108-69(45(5)6)83(130)106-58(32-48-20-12-9-13-21-48)76(123)103-57(31-47-18-10-8-11-19-47)75(122)95-46(7)70(117)97-54(25-27-66(113)114)74(121)105-61(36-67(115)116)80(127)107-68(44(3)4)82(129)92-39-65(112)96-62(40-109)81(128)104-60(35-64(89)111)78(125)100-55(84(131)132)23-15-17-29-86/h8-13,18-21,37-38,41-46,51-62,68-69,109H,14-17,22-36,39-40,85-87H2,1-7H3,(H2,88,110)(H2,89,111)(H,90,93)(H,91,94)(H,92,129)(H,95,122)(H,96,112)(H,97,117)(H,98,120)(H,99,124)(H,100,125)(H,101,118)(H,102,119)(H,103,123)(H,104,128)(H,105,121)(H,106,130)(H,107,127)(H,108,126)(H,113,114)(H,115,116)(H,131,132)/t46-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1
InChIKey
MDBUBHLZZZFIHI-WUFJUBMASA-N
Chemical Structure
2D Structure
2D structure of H-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-OH
CAS: 148270-13-7
CID: 172653427
Formula: C84H126N24O24
MW: 1856.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1856.0
XLogP3-11.4
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count29
Rotatable Bond Count62
Exact Mass1854.93768098
Monoisotopic Mass1854.93768098
Topological Polar Surface Area790 Ų
Heavy Atom Count132
Formal Charge0
Complexity3870
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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