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CAS 273221-78-6 BOC-PHE(2-I)-OH molecular structure lightbox
CAS RN: 273221-78-6

BOC-PHE(2-I)-OH

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251128 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS273221-78-6
  • Purity/Analytical Methods: >99.0%
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273221-78-6 / (2R)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 273221-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
273221-78-6
Multi CAS
No
Molecular Formula
C14H18INO4
Molecular Weight
391.200000
Exact Mass
391.028060
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1I)C(=O)O
InChI
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
CAPUJMUOMAUNOD-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.66
TPSA
75.63

LogP / Solubility

WLOGP
2.81
MLOGP
2.5
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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