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CAS 153575-98-5 D-Valine, N-(methoxycarbonyl)-, methyl ester molecular structure lightbox
CAS RN: 153575-98-5

D-Valine, N-(methoxycarbonyl)-, methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS153575-98-5
  • Purity/Analytical Methods: >99.0%
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153575-98-5 / methyl (2R)-2-(methoxycarbonylamino)-3-methylbutanoate

Standard CAS: 153575-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153575-98-5
Multi CAS
No
Molecular Formula
C8H15NO4
Molecular Weight
189.210000
Exact Mass
189.100108
SMILES
CC(C)[C@H](C(=O)OC)NC(=O)OC
InChI
InChI=1S/C8H15NO4/c1-5(2)6(7(10)12-3)9-8(11)13-4/h5-6H,1-4H3,(H,9,11)/t6-/m1/s1
InChIKey
QWGFBSMKDNXREL-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.18
TPSA
64.63

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
1.2
Consensus LogP
0.74
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.49

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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