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CAS 29475-98-7 (2S,4S)-1-((Benzyloxy)carbonyl)-4-(((benzyloxy)carbonyl)aMino)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 29475-98-7

(2S,4S)-1-((Benzyloxy)carbonyl)-4-(((benzyloxy)carbonyl)aMino)pyrrolidine-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS29475-98-7
  • Purity/Analytical Methods: >99.0%
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29475-98-7 / (2S,4S)-1-phenylmethoxycarbonyl-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid

Standard CAS: 29475-98-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29475-98-7
Multi CAS
Yes
Molecular Formula
C21H22N2O6
Molecular Weight
398.400000
Exact Mass
398.147786
InChI
InChI=1S/C21H22N2O6/c24-19(25)18-11-17(22-20(26)28-13-15-7-3-1-4-8-15)12-23(18)21(27)29-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,26)(H,24,25)/t17-,18-/m0/s1
InChIKey
NGLBISVSKIJFNB-ROUUACIJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
102.92
TPSA
105.17

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

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)
-3.18

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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