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CAS 124219-00-7 ASP-ASP-ASP-ASP-ASP molecular structure lightbox
CAS RN: 124219-00-7

ASP-ASP-ASP-ASP-ASP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260427 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS124219-00-7
  • Purity/Analytical Methods: >99.0%
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124219-00-7 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

Standard CAS: 124219-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124219-00-7
Multi CAS
No
Molecular Formula
C20H27N5O16
Molecular Weight
593.500000
Exact Mass
593.145280
SMILES
C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)O
InChI
InChI=1S/C20H27N5O16.C2H4O2/c21-6(1-11(26)27)16(36)22-7(2-12(28)29)17(37)23-8(3-13(30)31)18(38)24-9(4-14(32)33)19(39)25-10(20(40)41)5-15(34)35;1-2(3)4/h6-10H,1-5,21H2,(H,22,36)(H,23,37)(H,24,38)(H,25,39)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,40,41);1H3,(H,3,4)/t6-,7-,8-,9-,10-;/m0./s1
InChIKey
HTYFITWMCJGYIB-NYJIBPJDSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.5
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
11
Molar refractivity
124.6
TPSA
366.22

LogP / Solubility

WLOGP
-5.29
MLOGP
-4.61
XLogP3
-8.4
Consensus LogP
-6.1
Log S (ESOL)
1.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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