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CAS 112402-12-7 FMOC-TYR(2,6-DICHLORO-BZL)-OH molecular structure lightbox
CAS RN: 112402-12-7

FMOC-TYR(2,6-DICHLORO-BZL)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS112402-12-7
  • Purity/Analytical Methods: >99.0%
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112402-12-7 / (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H25Cl2NO5 | N-Fmoc-O-2,6-dichlorobenzyl-D-tyrosine | DB-041086

Standard CAS: 112402-12-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112402-12-7
Multi CAS
Yes
Molecular Formula
C31H25Cl2NO5
Molecular Weight
562.400000
Exact Mass
561.110978
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)OCC5=C(C=CC=C5Cl)Cl)C(=O)O
InChI
InChI=1S/C31H25Cl2NO5/c32-27-10-5-11-28(33)26(27)18-38-20-14-12-19(13-15-20)16-29(30(35)36)34-31(37)39-17-25-23-8-3-1-6-21(23)22-7-2-4-9-24(22)25/h1-15,25,29H,16-18H2,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKey
ZOUABXSNYLWHTP-LJAQVGFWSA-N
Synonyms
C31H25Cl2NO5 N-Fmoc-O-2,6-dichlorobenzyl-D-tyrosine DB-041086 N-Fmoc-O4-(2,6-dichlorobenzyl)-L-tyrosine 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
150.57
TPSA
84.86

LogP / Solubility

WLOGP
7.11
MLOGP
6.3
XLogP3
7.4
Consensus LogP
6.94
Log S (ESOL)
-7.67
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.29
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)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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