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CAS 218938-67-1 H-TRP(BOC)-OTBU HCL molecular structure lightbox
CAS RN: 218938-67-1

H-TRP(BOC)-OTBU HCL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250408 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS218938-67-1
  • Purity/Analytical Methods: >99.0%
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218938-67-1 / tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate;hydrochloride

Standard CAS: 218938-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218938-67-1
Multi CAS
No
Molecular Formula
C20H29ClN2O4
Molecular Weight
396.900000
Exact Mass
396.181585
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)N.Cl
InChI
InChI=1S/C20H28N2O4.ClH/c1-19(2,3)25-17(23)15(21)11-13-12-22(18(24)26-20(4,5)6)16-10-8-7-9-14(13)16;/h7-10,12,15H,11,21H2,1-6H3;1H/t15-;/m0./s1
InChIKey
AVHLJIUNJBOEDW-RSAXXLAASA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.34
TPSA
83.55

LogP / Solubility

WLOGP
4.06
MLOGP
3.59
XLogP3
4.06
Consensus LogP
3.9
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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