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CAS 214630-04-3 BOC-D-ASP-OFM molecular structure lightbox
CAS RN: 214630-04-3

BOC-D-ASP-OFM

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS214630-04-3
  • Purity/Analytical Methods: >99.0%
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214630-04-3 / (3R)-4-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

Standard CAS: 214630-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214630-04-3
Multi CAS
No
Molecular Formula
C23H25NO6
Molecular Weight
411.400000
Exact Mass
411.168188
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-22(28)24-19(12-20(25)26)21(27)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m1/s1
InChIKey
RMRKPGGMJKNMSK-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.09
TPSA
101.93

LogP / Solubility

WLOGP
3.71
MLOGP
3.29
XLogP3
3.5
Consensus LogP
3.5
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

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

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