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CAS RN: 2243773-95-5

Benzyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanamido)-3,3-dimethylbutanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 250mg Out of stock 15 business days Inquiry
  • Product code: LINB929469
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2243773-95-5 / benzyl 2-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoate

Standard CAS: 2243773-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2243773-95-5
Multi CAS
No
Molecular Formula
C24H38N2O5
Molecular Weight
434.600000
Exact Mass
434.278072
SMILES
CC(C)(C)C(C(=O)NC(C(=O)OCC1=CC=CC=C1)C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C24H38N2O5/c1-22(2,3)17(26-21(29)31-24(7,8)9)19(27)25-18(23(4,5)6)20(28)30-15-16-13-11-10-12-14-16/h10-14,17-18H,15H2,1-9H3,(H,25,27)(H,26,29)
InChIKey
PDKZDAGIYMWYLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
120.24
TPSA
93.73

LogP / Solubility

WLOGP
4.2
MLOGP
3.72
XLogP3
5.2
Consensus LogP
4.37
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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