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CAS 1396969-20-2 Boc-DL-buthionine molecular structure lightbox
CAS RN: 1396969-20-2

Boc-DL-buthionine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1396969-20-2
  • Purity/Analytical Methods: >99.0%
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1396969-20-2 / 4-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 1396969-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396969-20-2
Multi CAS
No
Molecular Formula
C13H25NO4S
Molecular Weight
291.410000
Exact Mass
291.150429
SMILES
CCCCSCCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4S/c1-5-6-8-19-9-7-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
LXZZDLUCLKSJJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.64
TPSA
75.63

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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