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CAS 130812-44-1 Cbz-D-Tryptophan methyl ester molecular structure lightbox
CAS RN: 130812-44-1

Cbz-D-Tryptophan methyl ester

  • Product code: SSC-037370
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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 130812-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

130812-44-1 / methyl (2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

Standard CAS: 130812-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130812-44-1
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O4/c1-25-19(23)18(11-15-12-21-17-10-6-5-9-16(15)17)22-20(24)26-13-14-7-3-2-4-8-14/h2-10,12,18,21H,11,13H2,1H3,(H,22,24)/t18-/m1/s1
InChIKey
DYWXSVJXETXGGQ-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.57
TPSA
80.42

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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
Yes
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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