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CAS 1100747-96-3 BOC-3-(3-QUINOLYL)-DL-ALA-OH molecular structure lightbox
CAS RN: 1100747-96-3

BOC-3-(3-QUINOLYL)-DL-ALA-OH

  • Product code: SSC-011318
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1100747-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1100747-96-3 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid

Boc-3-(3-quinolyl)-DL-Ala-OH | 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid | 2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid

Standard CAS: 1100747-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1100747-96-3
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
SMILES
CC(C)(C)OC(=O)NC(CC1=CC2=CC=CC=C2N=C1)C(=O)O
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-11-8-12-6-4-5-7-13(12)18-10-11/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
ZJIPRFVJGMPMPL-UHFFFAOYSA-N
Synonyms
Boc-3-(3-quinolyl)-DL-Ala-OH 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid 2-{[(tert-butoxy)carbonyl]amino}-3-(quinolin-3-yl)propanoic acid SCHEMBL9743160 MFCD03453221

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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