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CAS 133904-67-3 N-Boc-D-Cysteine methyl ester molecular structure lightbox
CAS RN: 133904-67-3

N-Boc-D-Cysteine methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS133904-67-3
  • Purity/Analytical Methods: >99.0%
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133904-67-3 / methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

Standard CAS: 133904-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133904-67-3
Multi CAS
No
Molecular Formula
C9H17NO4S
Molecular Weight
235.300000
Exact Mass
235.087829
SMILES
CC(C)(C)OC(=O)N[C@H](CS)C(=O)OC
InChI
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)/t6-/m1/s1
InChIKey
NJGIAKIPSDCYAC-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.03
TPSA
64.63

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
1.2
Consensus LogP
1.02
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.46

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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