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CAS 1265891-83-5 Fmoc-(R)-3-amino-2-(4-(tert-butoxy)benzyl)propanoicacid molecular structure lightbox
CAS RN: 1265891-83-5

Fmoc-(R)-3-amino-2-(4-(tert-butoxy)benzyl)propanoicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1265891-83-5
  • Purity/Analytical Methods: >99.0%
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1265891-83-5 / (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

Standard CAS: 1265891-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1265891-83-5
Multi CAS
No
Molecular Formula
C29H31NO5
Molecular Weight
473.600000
Exact Mass
473.220223
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@H](CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-19(13-15-21)16-20(27(31)32)17-30-28(33)34-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKey
UAMCAYWPMQSLKY-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.72
TPSA
84.86

LogP / Solubility

WLOGP
5.65
MLOGP
5
XLogP3
5.5
Consensus LogP
5.38
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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