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CAS 1344079-11-3 2-[ethyl({[(9H-fluoren-9-yl)methoxy]carbonyl})amino]-2-methylpropanoic acid molecular structure lightbox
CAS RN: 1344079-11-3

2-[ethyl({[(9H-fluoren-9-yl)methoxy]carbonyl})amino]-2-methylpropanoic acid

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Batchno.20260509 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1344079-11-3
  • Purity/Analytical Methods: >99.0%
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1344079-11-3 / 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-methylpropanoic acid

Standard CAS: 1344079-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1344079-11-3
Multi CAS
No
Molecular Formula
C21H23NO4
Molecular Weight
353.400000
Exact Mass
353.162708
SMILES
CCN(C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(C)(C)C(=O)O
InChI
InChI=1S/C21H23NO4/c1-4-22(21(2,3)19(23)24)20(25)26-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18H,4,13H2,1-3H3,(H,23,24)
InChIKey
XORVRVWFTLILGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.16
TPSA
66.84

LogP / Solubility

WLOGP
4.12
MLOGP
3.64
XLogP3
3.8
Consensus LogP
3.85
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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