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CAS 103882-09-3 BOC-P-IODO-DL-PHE-OH molecular structure lightbox
CAS RN: 103882-09-3

BOC-P-IODO-DL-PHE-OH

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  • Product code: starshine_CAS103882-09-3
  • Purity/Analytical Methods: >99.0%
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103882-09-3 / 3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-{[(Tert-Butoxy)Carbonyl]Amino}-3-(4-Iodophenyl)Propanoic Acid | (2S)-2-(((tert-butoxy)carbonyl)amino)-3-(4-iodophenyl)propanoic acid | RefChem:397985

Standard CAS: 103882-09-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103882-09-3
Multi CAS
Yes
Molecular Formula
C14H18INO4
Molecular Weight
391.200000
Exact Mass
391.028060
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)I)C(=O)O
InChI
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
JZLZDBGQWRBTHN-UHFFFAOYSA-N
Synonyms
(2S)-2-{[(Tert-Butoxy)Carbonyl]Amino}-3-(4-Iodophenyl)Propanoic Acid (2S)-2-(((tert-butoxy)carbonyl)amino)-3-(4-iodophenyl)propanoic acid RefChem:397985 N-tert-Butoxycarbonyl-4-iodo-L-phenylalanine 873-148-4

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
2.5
Consensus LogP
2.6
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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