CAS 112883-41-7 FMOC-D-NLE-OH molecular structure

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CAS RN: 112883-41-7

FMOC-D-NLE-OH

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260320	25g / 100g	Confirm by inquiry	Shanghai	Inquiry

Product code: SSC-013141

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Recorded sizes, purity and stock details for CAS 112883-41-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥97%	5 In Stock	Shanghai	Inquiry
5g	≥97%	5 In Stock	Beijing	Inquiry
10g	≥97%	5 In Stock	Shanghai	Inquiry
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112883-41-7 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid | (2R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid | RefChem:396905

Standard CAS: 112883-41-7 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

112883-41-7

Multi CAS

Yes

Molecular Formula

C21H23NO4

Molecular Weight

353.400000

Exact Mass

353.162708

SMILES

CCCC[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

InChI

InChI=1S/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1

InChIKey

VCFCFPNRQDANPN-LJQANCHMSA-N

Synonyms

(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid (2R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid RefChem:396905 888-849-0 Fmoc-D-Nle-OH

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

99.15

TPSA

75.63

LogP / Solubility

WLOGP

4.17

MLOGP

3.69

XLogP3

4.5

Consensus LogP

4.12

Log S (ESOL)

-4.54

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.47

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.26

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.92

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501