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CAS 184865-04-1 AMYLOID BETA-PROTEIN (29-40) molecular structure lightbox
CAS RN: 184865-04-1

AMYLOID BETA-PROTEIN (29-40)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS184865-04-1
  • Purity/Analytical Methods: >99.0%
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184865-04-1 / (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

Standard CAS: 184865-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184865-04-1
Multi CAS
No
Molecular Formula
C49H88N12O13S
Molecular Weight
1085.400000
Exact Mass
1084.631452
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)CN
InChI
InChI=1S/C49H88N12O13S/c1-15-28(11)40(61-48(72)41(29(12)16-2)60-42(66)30(13)54-33(62)20-50)46(70)53-23-35(64)55-32(19-24(3)4)44(68)56-31(17-18-75-14)43(67)58-37(25(5)6)45(69)52-21-34(63)51-22-36(65)57-38(26(7)8)47(71)59-39(27(9)10)49(73)74/h24-32,37-41H,15-23,50H2,1-14H3,(H,51,63)(H,52,69)(H,53,70)(H,54,62)(H,55,64)(H,56,68)(H,57,65)(H,58,67)(H,59,71)(H,60,66)(H,61,72)(H,73,74)/t28-,29-,30-,31-,32-,37-,38-,39-,40-,41-/m0/s1
InChIKey
CBRNMAKKYFYZMI-MXIVLKIWSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Fraction Csp3
0.76
Rotatable bonds
35
H-bond acceptors
14
H-bond donors
13
Molar refractivity
282.72
TPSA
383.42

LogP / Solubility

WLOGP
-1.86
MLOGP
-1.53
XLogP3
0.1
Consensus LogP
-1.1
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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