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CAS 216319-90-3 Boc-L-Val-nitrile molecular structure lightbox
CAS RN: 216319-90-3

Boc-L-Val-nitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS216319-90-3
  • Purity/Analytical Methods: >99.0%
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216319-90-3 / tert-butyl N-[(1S)-1-cyano-2-methylpropyl]carbamate

Standard CAS: 216319-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216319-90-3
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)[C@@H](C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H18N2O2/c1-7(2)8(6-11)12-9(13)14-10(3,4)5/h7-8H,1-5H3,(H,12,13)/t8-/m1/s1
InChIKey
HWOVCNHAYAEVSJ-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.61
TPSA
62.12

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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