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CAS 150374-97-3 benzyl 2-[(2-aminobenzoyl)amino]acetate molecular structure lightbox
CAS RN: 150374-97-3

benzyl 2-[(2-aminobenzoyl)amino]acetate

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Batchno.20250815 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINB910129
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150374-97-3 / benzyl 2-[(2-aminobenzoyl)amino]acetate

Standard CAS: 150374-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150374-97-3
Multi CAS
No
Molecular Formula
C16H16N2O3
Molecular Weight
284.310000
Exact Mass
284.116092
SMILES
C1=CC=C(C=C1)COC(=O)CNC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C16H16N2O3/c17-14-9-5-4-8-13(14)16(20)18-10-15(19)21-11-12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H,18,20)
InChIKey
HOBJXAZBLCOYBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.43
TPSA
81.42

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
2.5
Consensus LogP
1.93
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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