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CAS 61043-41-2 ALA-ALA-PHE P-NITROANILIDE molecular structure lightbox
CAS RN: 61043-41-2

ALA-ALA-PHE P-NITROANILIDE

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 250mg In stock Inquiry
Batchno.20250430 50mg In stock Inquiry
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Batchno.20260406 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS61043-41-2
  • Purity/Analytical Methods: >99.0%
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61043-41-2 / 2-[2-(2-aminopropanoylamino)propanoylamino]-N-(4-nitrophenyl)-3-phenylpropanamide

Standard CAS: 61043-41-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61043-41-2
Multi CAS
Yes
Molecular Formula
C21H25N5O5
Molecular Weight
427.500000
Exact Mass
427.185569
InChI
InChI=1S/C21H25N5O5/c1-13(22)19(27)23-14(2)20(28)25-18(12-15-6-4-3-5-7-15)21(29)24-16-8-10-17(11-9-16)26(30)31/h3-11,13-14,18H,12,22H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/t13-,14-,18-/m0/s1
InChIKey
RMYMOVDNWWDGFU-DEYYWGMASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
115.06
TPSA
156.46

LogP / Solubility

WLOGP
1.11
MLOGP
1.01
XLogP3
0.8
Consensus LogP
0.97
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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