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CAS 1198186-15-0 (R)-2-TERT-BUTOXYCARBONYLAMINO-3-(3-FLUORO-4-HYDROXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 1198186-15-0

(R)-2-TERT-BUTOXYCARBONYLAMINO-3-(3-FLUORO-4-HYDROXY-PHENYL)-PROPIONIC ACID

  • Product code: SSC-020589
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1198186-15-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1198186-15-0 / (2R)-3-(3-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Boc-3-fluoro-DL-tyrosine | 2-((tert-Butoxycarbonyl)amino)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid | 3-(3-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1198186-15-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1198186-15-0
Multi CAS
Yes
Molecular Formula
C14H18FNO5
Molecular Weight
299.290000
Exact Mass
299.116901
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1)O)F)C(=O)O
InChI
InChI=1S/C14H18FNO5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m1/s1
InChIKey
PIDYYTCMUSVKTJ-SNVBAGLBSA-N
Synonyms
Boc-3-fluoro-DL-tyrosine 2-((tert-Butoxycarbonyl)amino)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid 3-(3-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid MFCD02682268 SCHEMBL2215510

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.56
TPSA
95.86

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-3.09

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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