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CAS 205126-71-2 BOC-L-4-CARBAMOYLPHE molecular structure lightbox
CAS RN: 205126-71-2

BOC-L-4-CARBAMOYLPHE

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  • Product code: starshine_CAS205126-71-2
  • Purity/Analytical Methods: >99.0%
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205126-71-2 / (2S)-3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 205126-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205126-71-2
Multi CAS
No
Molecular Formula
C15H20N2O5
Molecular Weight
308.330000
Exact Mass
308.137222
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)N)C(=O)O
InChI
InChI=1S/C15H20N2O5/c1-15(2,3)22-14(21)17-11(13(19)20)8-9-4-6-10(7-5-9)12(16)18/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,21)(H,19,20)/t11-/m0/s1
InChIKey
OJOCXVKXBATIDB-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.46
TPSA
118.72

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
0.7
Consensus LogP
1.06
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-3.67

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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