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CAS 1217855-87-2 BOC-(S)-ALPHA-(4-TERT-BUTYL-BENZYL)-PROLINE molecular structure lightbox
CAS RN: 1217855-87-2

BOC-(S)-ALPHA-(4-TERT-BUTYL-BENZYL)-PROLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260514 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217855-87-2
  • Purity/Analytical Methods: >99.0%
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1217855-87-2 / (2S)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 1217855-87-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217855-87-2
Multi CAS
No
Molecular Formula
C21H31NO4
Molecular Weight
361.500000
Exact Mass
361.225308
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@@]2(CCCN2C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C21H31NO4/c1-19(2,3)16-10-8-15(9-11-16)14-21(17(23)24)12-7-13-22(21)18(25)26-20(4,5)6/h8-11H,7,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChIKey
BOEGKJLPJARVIT-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.39
TPSA
66.84

LogP / Solubility

WLOGP
4.38
MLOGP
3.87
XLogP3
4.7
Consensus LogP
4.32
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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