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CAS 58651-76-6 BOC-CYS(ACM)-ONP molecular structure lightbox
CAS RN: 58651-76-6

BOC-CYS(ACM)-ONP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS58651-76-6
  • Purity/Analytical Methods: >99.0%
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58651-76-6 / (4-nitrophenyl) 3-(acetamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 58651-76-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58651-76-6
Multi CAS
Yes
Molecular Formula
C17H23N3O7S
Molecular Weight
413.400000
Exact Mass
413.125671
InChI
InChI=1S/C17H23N3O7S/c1-11(21)18-10-28-9-14(19-16(23)27-17(2,3)4)15(22)26-13-7-5-12(6-8-13)20(24)25/h5-8,14H,9-10H2,1-4H3,(H,18,21)(H,19,23)/t14-/m0/s1
InChIKey
YMMVJNPHWLDKCQ-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
103.03
TPSA
136.87

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.17
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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