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CAS 1173996-67-2 (2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)hexanoic acid molecular structure lightbox
CAS RN: 1173996-67-2

(2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)hexanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-017237
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1173996-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1173996-67-2 / (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid

FMOC-N-ME-LYS(Ivdde)-OH | N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)-N2-methyl-L-lysine | (2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)hexanoic acid

Standard CAS: 1173996-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1173996-67-2
Multi CAS
No
Molecular Formula
C35H44N2O6
Molecular Weight
588.700000
Exact Mass
588.319937
SMILES
CC(C)CC(=NCCCC[C@@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O
InChI
InChI=1S/C35H44N2O6/c1-22(2)18-28(32-30(38)19-35(3,4)20-31(32)39)36-17-11-10-16-29(33(40)41)37(5)34(42)43-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h6-9,12-15,22,27,29,38H,10-11,16-21H2,1-5H3,(H,40,41)/t29-/m0/s1
InChIKey
YODHTZQDZIVYMP-LJAQVGFWSA-N
Synonyms
FMOC-N-ME-LYS(Ivdde)-OH N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)-N2-methyl-L-lysine (2S)-6-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)hexanoic acid MFCD34609755 Fmoc-L-MeLys(ivDde)-OH

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
167.54
TPSA
116.5

LogP / Solubility

WLOGP
7.18
MLOGP
6.36
XLogP3
6.1
Consensus LogP
6.55
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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)
-1.21

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
5

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