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CAS 18868-20-7 Boc-Leu-Leu-Leu-OH molecular structure lightbox
CAS RN: 18868-20-7

Boc-Leu-Leu-Leu-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251106 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18868-20-7
  • Purity/Analytical Methods: >99.0%
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18868-20-7 / (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid

Standard CAS: 18868-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18868-20-7
Multi CAS
No
Molecular Formula
C23H43N3O6
Molecular Weight
457.600000
Exact Mass
457.315186
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H43N3O6/c1-13(2)10-16(19(27)25-18(21(29)30)12-15(5)6)24-20(28)17(11-14(3)4)26-22(31)32-23(7,8)9/h13-18H,10-12H2,1-9H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)/t16-,17-,18-/m0/s1
InChIKey
QKJHWMZJZJZHPX-BZSNNMDCSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
4
Molar refractivity
123.02
TPSA
133.83

LogP / Solubility

WLOGP
3.07
MLOGP
2.73
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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