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CAS 233688-96-5 Boc-N-Me-Orn(Fmoc)-OH molecular structure lightbox
CAS RN: 233688-96-5

Boc-N-Me-Orn(Fmoc)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS233688-96-5
  • Purity/Analytical Methods: >99.0%
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233688-96-5 / (2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

Standard CAS: 233688-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
233688-96-5
Multi CAS
No
Molecular Formula
C26H32N2O6
Molecular Weight
468.500000
Exact Mass
468.226037
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O
InChI
InChI=1S/C26H32N2O6/c1-26(2,3)34-25(32)28(4)22(23(29)30)14-9-15-27-24(31)33-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21/h5-8,10-13,21-22H,9,14-16H2,1-4H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKey
CQODNRLCAAIRTG-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.73
TPSA
105.17

LogP / Solubility

WLOGP
4.63
MLOGP
4.1
XLogP3
4.3
Consensus LogP
4.34
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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