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CAS 16937-99-8 BOC-D-Leucine monohydrate molecular structure lightbox
CAS RN: 16937-99-8

BOC-D-Leucine monohydrate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260124 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: starshine_CAS16937-99-8
  • Purity/Analytical Methods: >99.0%
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16937-99-8 / (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 16937-99-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16937-99-8
Multi CAS
No
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CC(C)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKey
MDXGYYOJGPFFJL-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.25
TPSA
75.63

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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