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CAS 790305-00-9 (S)-2-(tert-butoxycarbonylamino)-3-(pent-4-enyloxy)propanoic acid molecular structure lightbox
CAS RN: 790305-00-9

(S)-2-(tert-butoxycarbonylamino)-3-(pent-4-enyloxy)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS790305-00-9
  • Purity/Analytical Methods: >99.0%
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790305-00-9 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypropanoic acid

Standard CAS: 790305-00-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
790305-00-9
Multi CAS
Yes
Molecular Formula
C13H23NO5
Molecular Weight
273.330000
Exact Mass
273.157623
InChI
InChI=1S/C13H23NO5/c1-5-6-7-8-18-9-10(11(15)16)14-12(17)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
NSZYYJYXHMDGJA-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.04
TPSA
84.86

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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