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CAS 1217808-42-8 FMOC-L-2-AMINOMETHYLPHE(BOC) molecular structure lightbox
CAS RN: 1217808-42-8

FMOC-L-2-AMINOMETHYLPHE(BOC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217808-42-8
  • Purity/Analytical Methods: >99.0%
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1217808-42-8 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

Standard CAS: 1217808-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217808-42-8
Multi CAS
No
Molecular Formula
C30H32N2O6
Molecular Weight
516.600000
Exact Mass
516.226037
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-11-5-4-10-19(20)16-26(27(33)34)32-29(36)37-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1
InChIKey
SANGKBPWIFXZHS-SANMLTNESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
142.85
TPSA
113.96

LogP / Solubility

WLOGP
5.25
MLOGP
4.65
XLogP3
5.1
Consensus LogP
5
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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