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CAS 29513-50-6 N-Acryloyl-2-methylalanine molecular structure lightbox
CAS RN: 29513-50-6

N-Acryloyl-2-methylalanine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29513-50-6
  • Purity/Analytical Methods: >99.0%
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29513-50-6 / 2-methyl-2-(prop-2-enoylamino)propanoic acid

Standard CAS: 29513-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29513-50-6
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
InChI
InChI=1S/C7H11NO3/c1-4-5(9)8-7(2,3)6(10)11/h4H,1H2,2-3H3,(H,8,9)(H,10,11)
InChIKey
FPBFWDHYZMVTJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.05
TPSA
66.4

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
0.3
Consensus LogP
0.19
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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