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CAS 13850-91-4 BOC-N-ME-DL-VAL-OH molecular structure lightbox
CAS RN: 13850-91-4

BOC-N-ME-DL-VAL-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13850-91-4
  • Purity/Analytical Methods: >99.0%
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13850-91-4 / 3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

Standard CAS: 13850-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13850-91-4
Multi CAS
No
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CC(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)
InChIKey
XPUAXAVJMJDPDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.26
TPSA
66.84

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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