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CAS 500872-35-5 methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enoate molecular structure lightbox
CAS RN: 500872-35-5

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS500872-35-5
  • Purity/Analytical Methods: >99.0%
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500872-35-5 / methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enoate

Standard CAS: 500872-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500872-35-5
Multi CAS
No
Molecular Formula
C20H19NO4
Molecular Weight
337.400000
Exact Mass
337.131408
InChI
InChI=1S/C20H19NO4/c1-3-18(19(22)24-2)21-20(23)25-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h3-11,17-18H,1,12H2,2H3,(H,21,23)/t18-/m0/s1
InChIKey
ALGZRVLGHPUXMV-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.21
TPSA
64.63

LogP / Solubility

WLOGP
3.25
MLOGP
2.88
XLogP3
3.8
Consensus LogP
3.31
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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