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CAS 176039-39-7 (RS)-2-(BOC-AMINO)-2-(FMOC-AMINO)-ACETIC ACID molecular structure lightbox
CAS RN: 176039-39-7

(RS)-2-(BOC-AMINO)-2-(FMOC-AMINO)-ACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS176039-39-7
  • Purity/Analytical Methods: >99.0%
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176039-39-7 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 176039-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176039-39-7
Multi CAS
No
Molecular Formula
C22H24N2O6
Molecular Weight
412.400000
Exact Mass
412.163436
SMILES
CC(C)(C)OC(=O)NC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H24N2O6/c1-22(2,3)30-21(28)24-18(19(25)26)23-20(27)29-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKey
AWCFKRJSLGKRNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
109
TPSA
113.96

LogP / Solubility

WLOGP
3.46
MLOGP
3.07
XLogP3
3.5
Consensus LogP
3.34
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

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

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