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CAS 170157-64-9 BOC-BETA-(2-QUINOLYL)-D-ALA-OH molecular structure lightbox
CAS RN: 170157-64-9

BOC-BETA-(2-QUINOLYL)-D-ALA-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS170157-64-9
  • Purity/Analytical Methods: >99.0%
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170157-64-9 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-2-ylpropanoic acid

Standard CAS: 170157-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170157-64-9
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=NC2=CC=CC=C2C=C1)C(=O)O
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-12-9-8-11-6-4-5-7-13(11)18-12/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKey
IKKVPSHCOQHAMU-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.24
TPSA
88.52

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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
No
Log Kp (skin permeation)
-2.69

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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