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CAS 1217776-07-2 (R)-2-(Boc-amino)-4-methyl-4-pentenoic acid molecular structure lightbox
CAS RN: 1217776-07-2

(R)-2-(Boc-amino)-4-methyl-4-pentenoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217776-07-2
  • Purity/Analytical Methods: >99.0%
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1217776-07-2 / (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

Standard CAS: 1217776-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217776-07-2
Multi CAS
No
Molecular Formula
C11H19NO4
Molecular Weight
229.270000
Exact Mass
229.131408
SMILES
CC(=C)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKey
YHWOMLAFEJVSSA-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.22
TPSA
75.63

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

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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