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CAS 80253-36-7 N-CBZ-3-AMINO-2,2-DIMETHYLPROPANIC ACID molecular structure lightbox
CAS RN: 80253-36-7

N-CBZ-3-AMINO-2,2-DIMETHYLPROPANIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260321 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS80253-36-7
  • Purity/Analytical Methods: >99.0%
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80253-36-7 / 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 80253-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80253-36-7
Multi CAS
No
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
InChI
InChI=1S/C13H17NO4/c1-13(2,11(15)16)9-14-12(17)18-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
VWFTYAHGTZYYGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.05
TPSA
75.63

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
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
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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