![CAS 161372-40-3 D-Alanine, N-[(1,1-diMethylethoxy)carbonyl]-3-[[(phenylMethoxy)carbonyl]aMino]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/161372-40-3.gif)
CAS RN: 161372-40-3
D-Alanine, N-[(1,1-diMethylethoxy)carbonyl]-3-[[(phenylMethoxy)carbonyl]aMino]-, Methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260425 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | 3-5 business days | Inquiry |
- Product code: starshine_CAS161372-40-3
- Purity/Analytical Methods: >99.0%
161372-40-3 / methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoate
Basic Information
CAS
161372-40-3
Multi CAS
No
Molecular Formula
C17H24N2O6
Molecular Weight
352.400000
Exact Mass
352.163436
SMILES
CC(C)(C)OC(=O)N[C@H](CNC(=O)OCC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19-13(14(20)23-4)10-18-15(21)24-11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKey
FLUZWIRUXDMVNJ-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.8
TPSA
102.96
LogP / Solubility
WLOGP
1.98
MLOGP
1.76
XLogP3
2.1
Consensus LogP
1.95
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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