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CAS 70637-26-2 (S)-benzyl 2-((S)-2-(tert-butoxycarbonylamino)-4-methylpentanamido)-3-phenylpropanoate molecular structure lightbox
CAS RN: 70637-26-2

(S)-benzyl 2-((S)-2-(tert-butoxycarbonylamino)-4-methylpentanamido)-3-phenylpropanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS70637-26-2
  • Purity/Analytical Methods: >99.0%
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70637-26-2 / benzyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

Standard CAS: 70637-26-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70637-26-2
Multi CAS
Yes
Molecular Formula
C27H36N2O5
Molecular Weight
468.600000
Exact Mass
468.262422
InChI
InChI=1S/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32)/t22-,23-/m0/s1
InChIKey
IKZFNIAMQFYRSM-GOTSBHOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
130.93
TPSA
93.73

LogP / Solubility

WLOGP
4.4
MLOGP
3.9
XLogP3
5.4
Consensus LogP
4.57
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

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

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