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CAS 203736-17-8 N-Boc-5-hydroxytryptophan Methyl Ester molecular structure lightbox
CAS RN: 203736-17-8

N-Boc-5-hydroxytryptophan Methyl Ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260129 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
  • Product code: starshine_CAS203736-17-8
  • Purity/Analytical Methods: >99.0%
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203736-17-8 / methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 203736-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203736-17-8
Multi CAS
No
Molecular Formula
C17H22N2O5
Molecular Weight
334.400000
Exact Mass
334.152872
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=C(C=C2)O)C(=O)OC
InChI
InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(21)23-4)7-10-9-18-13-6-5-11(20)8-12(10)13/h5-6,8-9,14,18,20H,7H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKey
XNPXNIXOCSKSGI-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.84
TPSA
100.65

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-3

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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