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CAS 1334321-39-9 (R)-N-Boc-3-hydroxyadaMantylglycine molecular structure lightbox
CAS RN: 1334321-39-9

(R)-N-Boc-3-hydroxyadaMantylglycine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250106 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1334321-39-9
  • Purity/Analytical Methods: >99.0%
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1334321-39-9 / (2R)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 1334321-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334321-39-9
Multi CAS
No
Molecular Formula
C17H27NO5
Molecular Weight
325.400000
Exact Mass
325.188923
SMILES
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C12CC3CC(C1)CC(C3)(C2)O
InChI
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m0/s1
InChIKey
UKCKDSNFBFHSHC-JGCLWBMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
82.86
TPSA
95.86

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2
Consensus LogP
2.11
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
8.5

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