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CAS 112525-72-1 N-(tert-Butoxycarbonyl)-DL-tryptophan molecular structure lightbox
CAS RN: 112525-72-1

N-(tert-Butoxycarbonyl)-DL-tryptophan

  • Product code: SSC-012913
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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: 100g
  • Available purity: ≥98%
  • 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 112525-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥98% 0 Out of Stock Beijing Inquiry

112525-72-1 / 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]- | tert-Butyloxycarbonyltryptophan | N-tert-Butoxycarbonyl-L-tryptophan

Standard CAS: 112525-72-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112525-72-1
Multi CAS
Yes
Molecular Formula
C16H20N2O4
Molecular Weight
304.340000
Exact Mass
304.142307
SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
NFVNYBJCJGKVQK-UHFFFAOYSA-N
Synonyms
L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]- tert-Butyloxycarbonyltryptophan N-tert-Butoxycarbonyl-L-tryptophan DTXSID20884506 L-Tryptophan, N-((1,1-dimethylethoxy)carbonyl)-

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
82.8
TPSA
91.42

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2
Consensus LogP
2.36
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.67

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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