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CAS 757942-88-4 N2-Acetyl-L-lysyl-L-alpha-aspartyl-L-valyl-L-tyrosine molecular structure lightbox
CAS RN: 757942-88-4

N2-Acetyl-L-lysyl-L-alpha-aspartyl-L-valyl-L-tyrosine

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260601 100mg In stock Shanghai Inquiry
Batchno.20251011 1g In stock Shanghai Inquiry
Batchno.20260211 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250105 5g Out of stock 5-7 business days Inquiry
  • Product code: LINN900475
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757942-88-4 / (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 757942-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
757942-88-4
Multi CAS
Yes
Molecular Formula
C26H39N5O9
Molecular Weight
565.600000
Exact Mass
565.274778
InChI
InChI=1S/C26H39N5O9/c1-14(2)22(25(38)30-20(26(39)40)12-16-7-9-17(33)10-8-16)31-24(37)19(13-21(34)35)29-23(36)18(28-15(3)32)6-4-5-11-27/h7-10,14,18-20,22,33H,4-6,11-13,27H2,1-3H3,(H,28,32)(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)/t18-,19-,20-,22-/m0/s1
InChIKey
ITIMHIATVYROGF-XWUOBKMESA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
17
H-bond acceptors
8
H-bond donors
8
Molar refractivity
142.84
TPSA
237.25

LogP / Solubility

WLOGP
-0.76
MLOGP
-0.63
XLogP3
-2.6
Consensus LogP
-1.33
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

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)
-6.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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