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CAS 215597-48-1 4-AMINOMETHYL-D-BOC-PHENYLALANINE molecular structure lightbox
CAS RN: 215597-48-1

4-AMINOMETHYL-D-BOC-PHENYLALANINE

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Batchno.20250116 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS215597-48-1
  • Purity/Analytical Methods: >99.0%
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215597-48-1 / (2R)-3-[4-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 215597-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215597-48-1
Multi CAS
No
Molecular Formula
C15H22N2O4
Molecular Weight
294.350000
Exact Mass
294.157957
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)CN)C(=O)O
InChI
InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey
SRHQPVLBHXDZGC-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
78.83
TPSA
101.65

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
-0.9
Consensus LogP
0.75
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-3.33

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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