CAS RN: 1264520-63-9
O-TBDPS-D-Thr-N-Boc-L-tert-Leu-Diphenylphosphine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTT2937
- Purity/Analytical Methods: >98.0%(HPLC)
1264520-63-9 / tert-butyl N-[(2S)-1-[[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Basic Information
CAS
1264520-63-9
Multi CAS
No
Molecular Formula
C43H57N2O4PSi
Molecular Weight
725.000000
Exact Mass
724.382522
SMILES
C[C@@H]([C@H](CP(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI
InChI=1S/C43H57N2O4PSi/c1-32(49-51(43(8,9)10,35-27-19-13-20-28-35)36-29-21-14-22-30-36)37(31-50(33-23-15-11-16-24-33)34-25-17-12-18-26-34)44-39(46)38(41(2,3)4)45-40(47)48-42(5,6)7/h11-30,32,37-38H,31H2,1-10H3,(H,44,46)(H,45,47)/t32-,37-,38+/m0/s1
InChIKey
XHYZJEQNKWDJPN-WLGXKCQKSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
216.65
TPSA
76.66
LogP / Solubility
WLOGP
7.51
MLOGP
6.67
XLogP3
7.51
Consensus LogP
7.23
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-10.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81
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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