CAS RN: 161561-83-7
BOC-DAP(ALOC)-OH
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS161561-83-7
- Purity/Analytical Methods: >99.0%
161561-83-7 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoxycarbonylamino)propanoic acid
Basic Information
CAS
161561-83-7
Multi CAS
No
Molecular Formula
C12H20N2O6
Molecular Weight
288.300000
Exact Mass
288.132136
SMILES
CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC=C)C(=O)O
InChI
InChI=1S/C12H20N2O6/c1-5-6-19-10(17)13-7-8(9(15)16)14-11(18)20-12(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1
InChIKey
AUPOSBLDRPESJX-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.34
TPSA
113.96
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.9
Consensus LogP
0.85
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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