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CAS 28334-73-8 (S)-2-(2-((tert-Butoxycarbonyl)aMino)acetaMido)-3-Methylbutanoic acid molecular structure lightbox
CAS RN: 28334-73-8

(S)-2-(2-((tert-Butoxycarbonyl)aMino)acetaMido)-3-Methylbutanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS28334-73-8
  • Purity/Analytical Methods: >99.0%
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28334-73-8 / (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoic acid

Standard CAS: 28334-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28334-73-8
Multi CAS
No
Molecular Formula
C12H22N2O5
Molecular Weight
274.310000
Exact Mass
274.152872
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C12H22N2O5/c1-7(2)9(10(16)17)14-8(15)6-13-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
YXXMEXYAHMBYIU-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
68.64
TPSA
104.73

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.7
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87

Drug-likeness / Medicinal Chemistry

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

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