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CAS 22828-05-3 H-PHE-ASP-OH molecular structure lightbox
CAS RN: 22828-05-3

H-PHE-ASP-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250718 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22828-05-3
  • Purity/Analytical Methods: >99.0%
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22828-05-3 / 2-[(2-amino-3-phenylpropanoyl)amino]butanedioic acid

Standard CAS: 22828-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22828-05-3
Multi CAS
No
Molecular Formula
C13H16N2O5
Molecular Weight
280.280000
Exact Mass
280.105922
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)O)N
InChI
InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKey
HWMGTNOVUDIKRE-UWVGGRQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
69.94
TPSA
129.72

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.34
XLogP3
-3.5
Consensus LogP
-1.41
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-4.71

Drug-likeness / Medicinal Chemistry

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

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