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CAS 21416-43-3 S(-)-ALPHA-AMINO-3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINEPROPANOIC ACID molecular structure lightbox
CAS RN: 21416-43-3

S(-)-ALPHA-AMINO-3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINEPROPANOIC ACID

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6 package records0 with current stock1 grade group
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Batchno.20260606 100mg Out of stock Inquiry
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  • Product code: starshine_CAS21416-43-3
  • Purity/Analytical Methods: >99.0%
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21416-43-3 / (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

Standard CAS: 21416-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21416-43-3
Multi CAS
No
Molecular Formula
C7H9N3O4
Molecular Weight
199.160000
Exact Mass
199.059306
SMILES
C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKey
FACUYWPMDKTVFU-BYPYZUCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
46.93
TPSA
118.18

LogP / Solubility

WLOGP
-2.05
MLOGP
-1.81
XLogP3
-4.4
Consensus LogP
-2.75
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
0.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.39
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)
-5.39

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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