CAS RN: 99197-78-1
(S)-2-((tert-butoxycarbonyl)amino)-3-(2-nitrophenoxy)propanoic acid
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 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS99197-78-1
- Purity/Analytical Methods: >99.0%
99197-78-1 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenoxy)propanoic acid
Basic Information
CAS
99197-78-1
Multi CAS
Yes
Molecular Formula
C14H18N2O7
Molecular Weight
326.300000
Exact Mass
326.111401
InChI
InChI=1S/C14H18N2O7/c1-14(2,3)23-13(19)15-9(12(17)18)8-22-11-7-5-4-6-10(11)16(20)21/h4-7,9H,8H2,1-3H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKey
PMDFZPHGVXNDOE-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.38
TPSA
128
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-3.32
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
3
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