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CAS 1255098-59-9 methyl 2-((tert-butoxycarbonyl)amino)-3-(1H-indol-4-yl)propanoate molecular structure lightbox
CAS RN: 1255098-59-9

methyl 2-((tert-butoxycarbonyl)amino)-3-(1H-indol-4-yl)propanoate

  • Product code: SSC-030235
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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 1255098-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1255098-59-9 / methyl 3-(1H-indol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 1255098-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255098-59-9
Multi CAS
No
Molecular Formula
C17H22N2O4
Molecular Weight
318.400000
Exact Mass
318.157957
SMILES
CC(C)(C)OC(=O)NC(CC1=C2C=CNC2=CC=C1)C(=O)OC
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)10-11-6-5-7-13-12(11)8-9-18-13/h5-9,14,18H,10H2,1-4H3,(H,19,21)
InChIKey
RLHGPKYPZQBQSI-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
4
H-bond donors
2
Molar refractivity
87.18
TPSA
80.42

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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)
-2.69

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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