CAS RN: 138775-00-5
Boc-S-acetamidomethyl-D-cysteine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS138775-00-5
- Purity/Analytical Methods: >99.0%
138775-00-5 / (2S)-3-(acetamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
138775-00-5
Multi CAS
No
Molecular Formula
C11H20N2O5S
Molecular Weight
292.350000
Exact Mass
292.109293
SMILES
CC(=O)NCSC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m1/s1
InChIKey
HLCTYBOTPCIHTG-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
71.94
TPSA
104.73
LogP / Solubility
WLOGP
0.79
MLOGP
0.71
XLogP3
0.6
Consensus LogP
0.7
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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