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CAS 117928-93-5 NT 13 molecular structure lightbox
CAS RN: 117928-93-5

NT 13

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS117928-93-5
  • Purity/Analytical Methods: >99.0%
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117928-93-5 / (2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

NT 13 | L-Threonine, L-threonyl-L-prolyl-L-prolyl- | UNII-A98MYD1EUX

Standard CAS: 117928-93-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117928-93-5
Multi CAS
Yes
Molecular Formula
C18H30N4O7
Molecular Weight
414.500000
Exact Mass
414.211449
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O
InChI
InChI=1S/C18H30N4O7/c1-9(23)13(19)17(27)22-8-4-6-12(22)16(26)21-7-3-5-11(21)15(25)20-14(10(2)24)18(28)29/h9-14,23-24H,3-8,19H2,1-2H3,(H,20,25)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1
InChIKey
DSBPAFWXMCKFIM-BSOLPCOYSA-N
Synonyms
NT 13 L-Threonine, L-threonyl-L-prolyl-L-prolyl- UNII-A98MYD1EUX A98MYD1EUX (2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
5
Molar refractivity
100.37
TPSA
173.5

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.06
XLogP3
-4.4
Consensus LogP
-2.94
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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