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CAS 130624-89-4 (R)-2-(TERT-BUTOXYCARBONYLAMINO)-2-((1R,4R)-4-HYDROXYCYCLOHEXYL)ACETIC ACID molecular structure lightbox
CAS RN: 130624-89-4

(R)-2-(TERT-BUTOXYCARBONYLAMINO)-2-((1R,4R)-4-HYDROXYCYCLOHEXYL)ACETIC ACID

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Batchno.20250716 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS130624-89-4
  • Purity/Analytical Methods: >99.0%
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130624-89-4 / (2R)-2-(4-hydroxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 130624-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130624-89-4
Multi CAS
No
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
SMILES
CC(C)(C)OC(=O)N[C@H](C1CCC(CC1)O)C(=O)O
InChI
InChI=1S/C13H23NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h8-10,15H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t8?,9?,10-/m1/s1
InChIKey
CFJDDDVVNKUBCL-UDNWOFFPSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
68.76
TPSA
95.86

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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