CAS RN: 169332-60-9
AC-DEVD-CHO
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS169332-60-9
- Purity/Analytical Methods: >99.0%
169332-60-9 / (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Basic Information
CAS
169332-60-9
Multi CAS
No
Molecular Formula
C20H30N4O11
Molecular Weight
502.500000
Exact Mass
502.191108
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
InChIKey
UMBVAPCONCILTL-MRHIQRDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.6
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
7
Molar refractivity
115.67
TPSA
245.37
LogP / Solubility
WLOGP
-2.39
MLOGP
-2.06
XLogP3
-2.6
Consensus LogP
-2.35
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-7.48
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
4.5
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