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CAS 3693-95-6 Z-CYS-OME molecular structure lightbox
CAS RN: 3693-95-6

Z-CYS-OME

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Batchno.20251106 100g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3693-95-6
  • Purity/Analytical Methods: >99.0%
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3693-95-6 / methyl (2R)-3-[[(2R)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 3693-95-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3693-95-6
Multi CAS
Yes
Molecular Formula
C24H28N2O8S2
Molecular Weight
536.600000
Exact Mass
536.128708
InChI
InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey
FEADQZMKQOMOMD-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
2
Molar refractivity
136.05
TPSA
129.26

LogP / Solubility

WLOGP
3.3
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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