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CAS 142847-21-0 BOC-5-METHYL-DL-TRYPTOPHAN molecular structure lightbox
CAS RN: 142847-21-0

BOC-5-METHYL-DL-TRYPTOPHAN

  • Product code: SSC-054085
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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 142847-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

142847-21-0 / 3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 142847-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142847-21-0
Multi CAS
No
Molecular Formula
C17H22N2O4
Molecular Weight
318.400000
Exact Mass
318.157957
SMILES
CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H22N2O4/c1-10-5-6-13-12(7-10)11(9-18-13)8-14(15(20)21)19-16(22)23-17(2,3)4/h5-7,9,14,18H,8H2,1-4H3,(H,19,22)(H,20,21)
InChIKey
LXTPSKBAIKOFNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
87.53
TPSA
91.42

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
2.3
Consensus LogP
2.65
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.53

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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