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CAS 181227-48-5 BOC-D-(2-INDA)GLY-OH molecular structure lightbox
CAS RN: 181227-48-5

BOC-D-(2-INDA)GLY-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS181227-48-5
  • Purity/Analytical Methods: >99.0%
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181227-48-5 / (2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 181227-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181227-48-5
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N[C@H](C1CC2=CC=CC=C2C1)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(14(18)19)12-8-10-6-4-5-7-11(10)9-12/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKey
VCHHRDDQOOBPTC-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.13
TPSA
75.63

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.8
Consensus LogP
2.43
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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