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CAS 622866-04-0 Erythro-N-Boc-4-nitro-L-phenylalanine epoxide; tert-Butyl (S)-2-(4-nitrophenyl)-1-((S)-oxiran-2-yl)ethylcarbamate molecular structure lightbox
CAS RN: 622866-04-0

Erythro-N-Boc-4-nitro-L-phenylalanine epoxide; tert-Butyl (S)-2-(4-nitrophenyl)-1-((S)-oxiran-2-yl)ethylcarbamate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 50mg Out of stock 15 business days Inquiry
  • Product code: LINE929659
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622866-04-0 / tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate

Standard CAS: 622866-04-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
622866-04-0
Multi CAS
Yes
Molecular Formula
C15H20N2O5
Molecular Weight
308.330000
Exact Mass
308.137222
InChI
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(18)16-12(13-9-21-13)8-10-4-6-11(7-5-10)17(19)20/h4-7,12-13H,8-9H2,1-3H3,(H,16,18)/t12-,13+/m0/s1
InChIKey
HTONGEVUVJEIRS-QWHCGFSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.7
TPSA
94

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.88

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
3.5

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