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CAS 121695-40-7 L-PHENYL-D5-ALANINE-N-T-BOC molecular structure lightbox
CAS RN: 121695-40-7

L-PHENYL-D5-ALANINE-N-T-BOC

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121695-40-7
  • Purity/Analytical Methods: >99.0%
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121695-40-7 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid

Standard CAS: 121695-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121695-40-7
Multi CAS
No
Molecular Formula
C14H19NO4
Molecular Weight
270.340000
Exact Mass
270.162792
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)[2H])[2H]
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1/i4D,5D,6D,7D,8D
InChIKey
ZYJPUMXJBDHSIF-MEKJEUOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.94
TPSA
75.63

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

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

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