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CAS 109683-61-6 Utibapril molecular structure lightbox
CAS RN: 109683-61-6

Utibapril

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS109683-61-6
  • Purity/Analytical Methods: >99.0%
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109683-61-6 / (2S)-5-tert-butyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2H-1,3,4-thiadiazole-2-carboxylic acid

5-tert-butyl-3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2H-1,3,4-thiadiazole-2-carboxylic acid | SCHEMBL888320 | JEA68361

Standard CAS: 109683-61-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109683-61-6
Multi CAS
Yes
Molecular Formula
C22H31N3O5S
Molecular Weight
449.600000
Exact Mass
449.198442
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](SC(=N2)C(C)(C)C)C(=O)O
InChI
InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)/t14-,16-,18-/m0/s1
InChIKey
FTYVYAGWBXTWTN-ZVZYQTTQSA-N
Synonyms
5-tert-butyl-3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2H-1,3,4-thiadiazole-2-carboxylic acid SCHEMBL888320 JEA68361 NS00121439

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
120.53
TPSA
108.3

LogP / Solubility

WLOGP
2.87
MLOGP
2.56
XLogP3
1.6
Consensus LogP
2.34
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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