CAS RN: 499995-79-8
BOC-(S)-3-AMINO-3-(3-HYDROXY-PHENYL)-PROPIONIC 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.20250315 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS499995-79-8
- Purity/Analytical Methods: >99.0%
499995-79-8 / 3-(3-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
499995-79-8
Multi CAS
Yes
Molecular Formula
C14H19NO5
Molecular Weight
281.300000
Exact Mass
281.126323
InChI
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(8-12(17)18)9-5-4-6-10(16)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
KLIMLFKCLBBZKH-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.47
TPSA
95.86
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
1.6
Consensus LogP
2.06
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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