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CAS 10417-83-1 Z-TYR-TYR-OH molecular structure lightbox
CAS RN: 10417-83-1

Z-TYR-TYR-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250412 250mg / 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS10417-83-1
  • Purity/Analytical Methods: >99.0%
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10417-83-1 / (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

Standard CAS: 10417-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10417-83-1
Multi CAS
Yes
Molecular Formula
C26H26N2O7
Molecular Weight
478.500000
Exact Mass
478.174001
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C26H26N2O7/c29-20-10-6-17(7-11-20)14-22(28-26(34)35-16-19-4-2-1-3-5-19)24(31)27-23(25(32)33)15-18-8-12-21(30)13-9-18/h1-13,22-23,29-30H,14-16H2,(H,27,31)(H,28,34)(H,32,33)/t22-,23-/m0/s1
InChIKey
IDAUTLPLQAQNMW-GOTSBHOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
5
Molar refractivity
126.74
TPSA
145.19

LogP / Solubility

WLOGP
2.75
MLOGP
2.45
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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