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CAS 1398044-54-6 2-t-Butoxycarbonylamino-1,3-bis(carboxyethoxy)propane molecular structure lightbox
CAS RN: 1398044-54-6

2-t-Butoxycarbonylamino-1,3-bis(carboxyethoxy)propane

  • Product code: SSC-050339
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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 1398044-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1398044-54-6 / 3-[3-(2-carboxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoic acid

Standard CAS: 1398044-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398044-54-6
Multi CAS
No
Molecular Formula
C14H25NO8
Molecular Weight
335.350000
Exact Mass
335.158017
SMILES
CC(C)(C)OC(=O)NC(COCCC(=O)O)COCCC(=O)O
InChI
InChI=1S/C14H25NO8/c1-14(2,3)23-13(20)15-10(8-21-6-4-11(16)17)9-22-7-5-12(18)19/h10H,4-9H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
InChIKey
PZUILVSYYIWPNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.3
TPSA
131.39

LogP / Solubility

WLOGP
0.86
MLOGP
0.78
XLogP3
-0.3
Consensus LogP
0.45
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-4.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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