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CAS 1356849-17-6 Aspartame-d5 molecular structure lightbox
CAS RN: 1356849-17-6

Aspartame-d5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1356849-17-6
  • Purity/Analytical Methods: >99.0%
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1356849-17-6 / (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 1356849-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356849-17-6
Multi CAS
No
Molecular Formula
C14H18N2O5
Molecular Weight
299.330000
Exact Mass
299.152955
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)OC)NC(=O)[C@H](CC(=O)O)N)[2H])[2H]
InChI
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1/i2D,3D,4D,5D,6D
InChIKey
IAOZJIPTCAWIRG-HEPISUNPSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.32
TPSA
118.72

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.26
XLogP3
-2.7
Consensus LogP
-1.09
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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