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CAS 148515-86-0 FMOC-(FMOCHMB)VAL-OH molecular structure lightbox
CAS RN: 148515-86-0

FMOC-(FMOCHMB)VAL-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS148515-86-0
  • Purity/Analytical Methods: >99.0%
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148515-86-0 / (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[[2-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-methoxyphenyl]methyl]amino]-3-methylbutanoic acid

Standard CAS: 148515-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148515-86-0
Multi CAS
No
Molecular Formula
C43H39NO8
Molecular Weight
697.800000
Exact Mass
697.267567
SMILES
CC(C)[C@@H](C(=O)O)N(CC1=C(C=C(C=C1)OC)OC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI
InChI=1S/C43H39NO8/c1-26(2)40(41(45)46)44(42(47)50-24-37-33-16-8-4-12-29(33)30-13-5-9-17-34(30)37)23-27-20-21-28(49-3)22-39(27)52-43(48)51-25-38-35-18-10-6-14-31(35)32-15-7-11-19-36(32)38/h4-22,26,37-38,40H,23-25H2,1-3H3,(H,45,46)/t40-/m0/s1
InChIKey
SEBWBBFTTQDBSZ-FAIXQHPJSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
30
Fraction Csp3
0.23
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
1
Molar refractivity
195.56
TPSA
111.6

LogP / Solubility

WLOGP
8.88
MLOGP
7.88
XLogP3
8.9
Consensus LogP
8.55
Log S (ESOL)
-9.46
Class (ESOL)
Insoluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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