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CAS 111223-31-5 (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-hydroxyhexanoic acid molecular structure lightbox
CAS RN: 111223-31-5

(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-hydroxyhexanoic acid

  • Product code: SSC-012070
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 5g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 8
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111223-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shanghai Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
1g -- 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g -- 2 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry

111223-31-5 / (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(S)-6-(Boc-amino)-2-hydroxyhexanoic Acid | MFCD29487407 | (S)-6-((tert-butoxycarbonyl)amino)-2-hydroxyhexanoic acid

Standard CAS: 111223-31-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111223-31-5
Multi CAS
Yes
Molecular Formula
C11H21NO5
Molecular Weight
247.290000
Exact Mass
247.141973
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)O
InChI
InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h8,13H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKey
NKQWPQYVVKUEPV-QMMMGPOBSA-N
Synonyms
(S)-6-(Boc-amino)-2-hydroxyhexanoic Acid MFCD29487407 (S)-6-((tert-butoxycarbonyl)amino)-2-hydroxyhexanoic acid (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic Acid SCHEMBL6823852

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
61.73
TPSA
95.86

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
0.9
Consensus LogP
1.01
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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