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CAS 103213-34-9 GLY-PRO P-NITROANILIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 103213-34-9

GLY-PRO P-NITROANILIDE HYDROCHLORIDE

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  • Product code: starshine_CAS103213-34-9
  • Purity/Analytical Methods: >99.0%
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103213-34-9 / 1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride

DTXSID90585159 | Glycyl-N-(4-nitrophenyl)prolinamide--hydrogen chloride (1/1) | RefChem:346611

Standard CAS: 103213-34-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103213-34-9
Multi CAS
Yes
Molecular Formula
C13H17ClN4O4
Molecular Weight
328.750000
Exact Mass
328.093833
SMILES
C1CC(N(C1)C(=O)CN)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl
InChI
InChI=1S/C13H16N4O4.ClH/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21;/h3-6,11H,1-2,7-8,14H2,(H,15,19);1H
InChIKey
VBBFIBMVFSUUBP-UHFFFAOYSA-N
Synonyms
DTXSID90585159 Glycyl-N-(4-nitrophenyl)prolinamide--hydrogen chloride (1/1) RefChem:346611 DTXCID60535924 GP-pNA, Chromogenic Substrate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.76
TPSA
118.57

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08

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
3

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