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CAS 1234870-95-1 L-N-Boc-6-fluorotryptophan molecular structure lightbox
CAS RN: 1234870-95-1

L-N-Boc-6-fluorotryptophan

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1234870-95-1
  • Purity/Analytical Methods: >99.0%
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1234870-95-1 / (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1234870-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1234870-95-1
Multi CAS
No
Molecular Formula
C16H19FN2O4
Molecular Weight
322.330000
Exact Mass
322.132885
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C16H19FN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)6-9-8-18-12-7-10(17)4-5-11(9)12/h4-5,7-8,13,18H,6H2,1-3H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKey
VVTAJUCNHDSAJU-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
82.75
TPSA
91.42

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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