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CAS 51814-46-1 L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2-oxo-2-phenylethyl ester molecular structure lightbox
CAS RN: 51814-46-1

L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2-oxo-2-phenylethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS51814-46-1
  • Purity/Analytical Methods: >99.0%
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51814-46-1 / phenacyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 51814-46-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51814-46-1
Multi CAS
Yes
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
InChI
InChI=1S/C16H21NO5/c1-11(17-15(20)22-16(2,3)4)14(19)21-10-13(18)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,20)/t11-/m0/s1
InChIKey
BVKQROOXNDXZMB-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.56
TPSA
81.7

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.7
Consensus LogP
2.36
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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