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CAS 273920-31-3 Fmoc-(RS)-3-Amino-3-(4-nitrophenyl)-propionic acid molecular structure lightbox
CAS RN: 273920-31-3

Fmoc-(RS)-3-Amino-3-(4-nitrophenyl)-propionic acid

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4 package records0 with current stock1 grade group
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  • Product code: starshine_CAS273920-31-3
  • Purity/Analytical Methods: >99.0%
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273920-31-3 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid

Standard CAS: 273920-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
273920-31-3
Multi CAS
No
Molecular Formula
C24H20N2O6
Molecular Weight
432.400000
Exact Mass
432.132136
InChI
InChI=1S/C24H20N2O6/c27-23(28)13-22(15-9-11-16(12-10-15)26(30)31)25-24(29)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)
InChIKey
ODIITDVCGARGIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.29
TPSA
118.77

LogP / Solubility

WLOGP
4.65
MLOGP
4.12
XLogP3
3.9
Consensus LogP
4.22
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-2.06

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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