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CAS 135273-01-7 (2R,2’R)-3,3′-Disulfanediylbis(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid) molecular structure lightbox
CAS RN: 135273-01-7

(2R,2’R)-3,3′-Disulfanediylbis(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 5g / 10g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINR899649
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135273-01-7 / (2R)-3-[[(2R)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

Standard CAS: 135273-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135273-01-7
Multi CAS
No
Molecular Formula
C36H32N2O8S2
Molecular Weight
684.800000
Exact Mass
684.160008
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)O
InChI
InChI=1S/C36H32N2O8S2/c39-33(40)31(37-35(43)45-17-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29)19-47-48-20-32(34(41)42)38-36(44)46-18-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30/h1-16,29-32H,17-20H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t31-,32-/m0/s1
InChIKey
IRQYKZZFOSDZHP-ACHIHNKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
4
Molar refractivity
184.17
TPSA
151.26

LogP / Solubility

WLOGP
6.35
MLOGP
5.65
XLogP3
5.8
Consensus LogP
5.93
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-9.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.39

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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