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CAS 20989-69-9 3-Phenylpropionylglycine molecular structure lightbox
CAS RN: 20989-69-9

3-Phenylpropionylglycine

  • Product code: SSC-099795
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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 20989-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

20989-69-9 / 2-[(3-oxo-3-phenylpropyl)amino]acetic acid;hydrochloride

Standard CAS: 20989-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20989-69-9
Multi CAS
No
Molecular Formula
C11H14ClNO3
Molecular Weight
243.680000
Exact Mass
243.066221
SMILES
C1=CC=C(C=C1)C(=O)CCNCC(=O)O.Cl
InChI
InChI=1S/C11H13NO3.ClH/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9;/h1-5,12H,6-8H2,(H,14,15);1H
InChIKey
OWFICUKLRVRHCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.14
TPSA
66.4

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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