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CAS 1170674-20-0 (S)-2-aMino-3-(4-(prop-2-yn-1-yloxy)phenyl)propanoic acid molecular structure lightbox
CAS RN: 1170674-20-0

(S)-2-aMino-3-(4-(prop-2-yn-1-yloxy)phenyl)propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260105 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1170674-20-0
  • Purity/Analytical Methods: >99.0%
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1170674-20-0 / (2R)-2-amino-3-(4-prop-2-ynoxyphenyl)propanoic acid

H-L-Tyr(Propargyl)-OH | RefChem:783314 | 894-596-7

Standard CAS: 1170674-20-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1170674-20-0
Multi CAS
Yes
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
C#CCOC1=CC=C(C=C1)C[C@H](C(=O)O)N
InChI
InChI=1S/C12H13NO3/c1-2-7-16-10-5-3-9(4-6-10)8-11(13)12(14)15/h1,3-6,11H,7-8,13H2,(H,14,15)/t11-/m1/s1
InChIKey
JSXMFBNJRFXRCX-LLVKDONJSA-N
Synonyms
H-L-Tyr(Propargyl)-OH RefChem:783314 894-596-7 (S)-2-Amino-3-(4-(prop-2-yn-1-yloxy)phenyl)propanoic acid 4-Propargyloxy-L-phenylalanine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.09
TPSA
72.55

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
-1
Consensus LogP
0.08
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

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

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