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CAS 87667-59-2 (2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 87667-59-2

(2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

  • Product code: SSC-197863
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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 87667-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

87667-59-2 / (2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

Standard CAS: 87667-59-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87667-59-2
Multi CAS
Yes
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
InChI
InChI=1S/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-5-9(17)2-3-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t12-/m0/s1
InChIKey
SRHPKORNWUUECV-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
4
Molar refractivity
68.91
TPSA
102.42

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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