CAS RN: 198475-99-9
BOC-LYS(BOC)-PRO-OH
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS198475-99-9
- Purity/Analytical Methods: >99.0%
198475-99-9 / (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
198475-99-9
Multi CAS
No
Molecular Formula
C21H37N3O7
Molecular Weight
443.500000
Exact Mass
443.263151
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H37N3O7/c1-20(2,3)30-18(28)22-12-8-7-10-14(23-19(29)31-21(4,5)6)16(25)24-13-9-11-15(24)17(26)27/h14-15H,7-13H2,1-6H3,(H,22,28)(H,23,29)(H,26,27)/t14-,15-/m0/s1
InChIKey
CNUJKNMOGSRQMN-GJZGRUSLSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.81
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
113.62
TPSA
134.27
LogP / Solubility
WLOGP
2.65
MLOGP
2.36
XLogP3
1.4
Consensus LogP
2.14
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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