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CAS 210481-85-9 (R)-Methyl 2-(2-((tert-butoxycarbonyl)aMino)-2-MethylpropanaMido)-3-(1H-indol-3-yl)propanoate molecular structure lightbox
CAS RN: 210481-85-9

(R)-Methyl 2-(2-((tert-butoxycarbonyl)aMino)-2-MethylpropanaMido)-3-(1H-indol-3-yl)propanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS210481-85-9
  • Purity/Analytical Methods: >99.0%
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210481-85-9 / (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

Standard CAS: 210481-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210481-85-9
Multi CAS
No
Molecular Formula
C20H27N3O5
Molecular Weight
389.400000
Exact Mass
389.195071
SMILES
CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C20H27N3O5/c1-19(2,3)28-18(27)23-20(4,5)17(26)22-15(16(24)25)10-12-11-21-14-9-7-6-8-13(12)14/h6-9,11,15,21H,10H2,1-5H3,(H,22,26)(H,23,27)(H,24,25)/t15-/m0/s1
InChIKey
DSCBSBPYDCIRPP-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
105.02
TPSA
120.52

LogP / Solubility

WLOGP
2.58
MLOGP
2.3
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-3.26

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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