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CAS 877069-25-5 (2S,4R)-1-((S)-2-(cyclopentyloxycarbonyl)-3,3-diMethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 877069-25-5

(2S,4R)-1-((S)-2-(cyclopentyloxycarbonyl)-3,3-diMethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251109 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS877069-25-5
  • Purity/Analytical Methods: >99.0%
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877069-25-5 / (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Standard CAS: 877069-25-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877069-25-5
Multi CAS
Yes
Molecular Formula
C17H28N2O6
Molecular Weight
356.400000
Exact Mass
356.194737
InChI
InChI=1S/C17H27NO6/c1-17(2,3)13(16(23)24-11-6-4-5-7-11)14(20)18-9-10(19)8-12(18)15(21)22/h10-13,19H,4-9H2,1-3H3,(H,21,22)/t10-,12+,13+/m1/s1
InChIKey
SDOGPIGJXDYBIY-WXHSDQCUSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.88
TPSA
116.17

LogP / Solubility

WLOGP
1.12
MLOGP
1
XLogP3
1.6
Consensus LogP
1.24
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-4.1

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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