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CAS 1301706-79-5 (2R)-4-(benzyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid molecular structure lightbox
CAS RN: 1301706-79-5

(2R)-4-(benzyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

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Batchno.20251125 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1301706-79-5
  • Purity/Analytical Methods: >99.0%
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1301706-79-5 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxybutanoic acid

Standard CAS: 1301706-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1301706-79-5
Multi CAS
No
Molecular Formula
C26H25NO5
Molecular Weight
431.500000
Exact Mass
431.173273
SMILES
C1=CC=C(C=C1)COCC[C@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H25NO5/c28-25(29)24(14-15-31-16-18-8-2-1-3-9-18)27-26(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,27,30)(H,28,29)/t24-/m1/s1
InChIKey
IYYLJDCIQNUTTJ-XMMPIXPASA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.34
TPSA
84.86

LogP / Solubility

WLOGP
4.59
MLOGP
4.06
XLogP3
4.4
Consensus LogP
4.35
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
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)
-2.1

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
3.5

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