CAS RN: 114014-15-2
Z-PHE-TYR(TBU)-DIAZOMETHYLKETONE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS114014-15-2
- Purity/Analytical Methods: >99.0%
114014-15-2 / benzyl N-[(2S)-1-[[(2S)-4-diazo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Basic Information
CAS
114014-15-2
Multi CAS
Yes
Molecular Formula
C31H34N4O5
Molecular Weight
542.600000
Exact Mass
542.252920
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1
InChIKey
CGONKNHDBTYOOC-SVBPBHIXSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
150.84
TPSA
130.13
LogP / Solubility
WLOGP
4.3
MLOGP
3.82
XLogP3
5.5
Consensus LogP
4.54
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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