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CAS 1213571-65-3 BOC-D-M-TYROSINE(OALLYL) molecular structure lightbox
CAS RN: 1213571-65-3

BOC-D-M-TYROSINE(OALLYL)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213571-65-3
  • Purity/Analytical Methods: >99.0%
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1213571-65-3 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enoxyphenyl)propanoic acid

Boc-O-Allyl-D-m-tyrosine | 3-(3-(Allyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid | Boc-O-allyl-L-m-tyrosine

Standard CAS: 1213571-65-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213571-65-3
Multi CAS
Yes
Molecular Formula
C17H23NO5
Molecular Weight
321.400000
Exact Mass
321.157623
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=CC=C1)OCC=C)C(=O)O
InChI
InChI=1S/C17H23NO5/c1-5-9-22-13-8-6-7-12(10-13)11-14(15(19)20)18-16(21)23-17(2,3)4/h5-8,10,14H,1,9,11H2,2-4H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKey
LLEUDAJPBFQTRL-CQSZACIVSA-N
Synonyms
Boc-O-Allyl-D-m-tyrosine 3-(3-(Allyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid Boc-O-allyl-L-m-tyrosine (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[3-(prop-2-en-1-yloxy)phenyl]propanoic acid (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[3-(prop-2-en-1-yloxy)phenyl]propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.63
TPSA
84.86

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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