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CAS 170492-24-7 Trisodium dicarboxymethyl alaninate, L-, 40% in H2O molecular structure lightbox
CAS RN: 170492-24-7

Trisodium dicarboxymethyl alaninate, L-, 40% in H2O

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260113 250ml / 1L / 5L / 10L Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: LINT906530
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170492-24-7 / trisodium;(2S)-2-[bis(carboxylatomethyl)amino]propanoate

Standard CAS: 170492-24-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170492-24-7
Multi CAS
No
Molecular Formula
C7H8NNa3O6
Molecular Weight
271.110000
Exact Mass
271.004470
SMILES
C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3/t4-;;;/m0.../s1
InChIKey
OHOTVSOGTVKXEL-WJXVXWFNSA-K

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
36.06
TPSA
123.63

LogP / Solubility

WLOGP
-14.06
MLOGP
-12.37
XLogP3
-14.06
Consensus LogP
-13.5
Log S (ESOL)
7.73
Class (ESOL)
Highly soluble
Log S (Ali)
8.37
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.53
Class (SILICOS-IT)
Highly 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)
-14.36

Drug-likeness / Medicinal Chemistry

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

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