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CAS 17901-01-8 Boc-L-isoleucine methyl ester molecular structure lightbox
CAS RN: 17901-01-8

Boc-L-isoleucine methyl ester

  • Product code: SSC-079730
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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: ＞97%
  • 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 17901-01-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

17901-01-8 / methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

Standard CAS: 17901-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17901-01-8
Multi CAS
No
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-7-8(2)9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9-/m0/s1
InChIKey
KLRYBAAAYDFIEQ-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.63
TPSA
64.63

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.6
Consensus LogP
2.18
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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