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CAS 126727-03-5 DL-LEUCINE-D10-N-FMOC molecular structure lightbox
CAS RN: 126727-03-5

DL-LEUCINE-D10-N-FMOC

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Batchno.20250330 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS126727-03-5
  • Purity/Analytical Methods: >99.0%
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126727-03-5 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid

Standard CAS: 126727-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126727-03-5
Multi CAS
No
Molecular Formula
C21H23NO4
Molecular Weight
353.400000
Exact Mass
353.162708
SMILES
CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKey
CBPJQFCAFFNICX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.08
TPSA
75.63

LogP / Solubility

WLOGP
4.02
MLOGP
3.56
XLogP3
4.4
Consensus LogP
3.99
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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