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CAS 157355-73-2 FMoc-DL-asparagine molecular structure lightbox
CAS RN: 157355-73-2

FMoc-DL-asparagine

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Batchno.20260329 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS157355-73-2
  • Purity/Analytical Methods: >99.0%
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157355-73-2 / 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

Standard CAS: 157355-73-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157355-73-2
Multi CAS
No
Molecular Formula
C19H18N2O5
Molecular Weight
354.400000
Exact Mass
354.121572
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)N)C(=O)O
InChI
InChI=1S/C19H18N2O5/c20-17(22)9-16(18(23)24)21-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,20,22)(H,21,25)(H,23,24)
InChIKey
YUGBZNJSGOBFOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.44
TPSA
118.72

LogP / Solubility

WLOGP
1.85
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

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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