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CAS 156047-46-0 N-Boc-N-methyl-(S)-3-cyclopropylalanine molecular structure lightbox
CAS RN: 156047-46-0

N-Boc-N-methyl-(S)-3-cyclopropylalanine

  • Product code: SSC-065211
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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 156047-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

156047-46-0 / (2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

Standard CAS: 156047-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156047-46-0
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1CC1)C(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13(4)9(10(14)15)7-8-5-6-8/h8-9H,5-7H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKey
YLAGHBFGSYSQND-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.76
TPSA
66.84

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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