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CAS 21685-47-2 D-VALINE METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 21685-47-2

D-VALINE METHYL ESTER HYDROCHLORIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250620 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS21685-47-2
  • Purity/Analytical Methods: >99.0%
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21685-47-2 / methyl (2R)-2-amino-3-methylbutanoate

Standard CAS: 21685-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21685-47-2
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
SMILES
CC(C)[C@H](C(=O)OC)N
InChI
InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m1/s1
InChIKey
CEMZBWPSKYISTN-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.83
TPSA
52.32

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
0.6
Consensus LogP
0.29
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-3.42

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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