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CAS 56121-42-7 N-benzoylphenylalanylphenylalinol acetate molecular structure lightbox
CAS RN: 56121-42-7

N-benzoylphenylalanylphenylalinol acetate

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 10mg In stock Shanghai Inquiry
Batchno.20250808 1mg In stock Shanghai Inquiry
Batchno.20250405 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS56121-42-7
  • Purity/Analytical Methods: >99.0%
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56121-42-7 / [(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate

Standard CAS: 56121-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56121-42-7
Multi CAS
Yes
Molecular Formula
C27H28N2O4
Molecular Weight
444.500000
Exact Mass
444.204907
InChI
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1
InChIKey
VZPAURMDJZOGHU-DQEYMECFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.55
TPSA
84.5

LogP / Solubility

WLOGP
3.32
MLOGP
2.95
XLogP3
4.4
Consensus LogP
3.56
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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