CAS RN: 943449-15-8
(S)-2-((tert-Butoxycarbonyl)amino)-3-(3-carbamoylphenyl)propanoic acid
- Product code: SSC-209060
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
943449-15-8 / (2S)-3-(3-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
943449-15-8
Multi CAS
Yes
Molecular Formula
C15H20N2O5
Molecular Weight
308.330000
Exact Mass
308.137222
InChI
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(21)17-11(13(19)20)8-9-5-4-6-10(7-9)12(16)18/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,21)(H,19,20)/t11-/m0/s1
InChIKey
JCPCVUPCEXUFGD-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.46
TPSA
118.72
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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