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CAS 269726-80-9 BOC-(R)-3-AMINO-4-(2-CYANO-PHENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 269726-80-9

BOC-(R)-3-AMINO-4-(2-CYANO-PHENYL)-BUTYRIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS269726-80-9
  • Purity/Analytical Methods: >99.0%
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269726-80-9 / (3S)-4-(2-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 269726-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269726-80-9
Multi CAS
No
Molecular Formula
C16H20N2O4
Molecular Weight
304.340000
Exact Mass
304.142307
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1C#N)CC(=O)O
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-6-4-5-7-12(11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKey
HBMUTHPYXNFHBB-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.27
TPSA
99.42

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.2
Consensus LogP
2.29
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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)
-2.82

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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