CAS RN: 160885-24-5
(S)-3-(benzylamino)-2-(benzyloxycarbonylamino)propanoic acid
- Product code: SSC-068605
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 1 In Stock | Shanghai | Inquiry |
160885-24-5 / (2S)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
160885-24-5
Multi CAS
No
Molecular Formula
C18H20N2O4
Molecular Weight
328.400000
Exact Mass
328.142307
SMILES
C1=CC=C(C=C1)CNC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
OAHOFSCUNXESMA-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.34
TPSA
87.66
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
-0.1
Consensus LogP
1.32
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
