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CAS 2177-62-0 4-Methyl hydrogen L-aspartate molecular structure lightbox
CAS RN: 2177-62-0

4-Methyl hydrogen L-aspartate

  • Product code: SSC-105070
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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: 100g
  • 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 2177-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

2177-62-0 / (2S)-2-amino-4-methoxy-4-oxobutanoic acid

Standard CAS: 2177-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2177-62-0
Multi CAS
No
Molecular Formula
C5H9NO4
Molecular Weight
147.130000
Exact Mass
147.053158
SMILES
COC(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKey
SBRYFUVVWOMLLP-VKHMYHEASA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
32.24
TPSA
89.62

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-2.4
Consensus LogP
-1.45
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.35

Drug-likeness / Medicinal Chemistry

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

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