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CAS 168682-53-9 Glycine, L-g-glutaMyl-S-(phenylMethyl)-L-cysteinyl-2-phenyl-,1,3-diethyl ester, (2R)- molecular structure lightbox
CAS RN: 168682-53-9

Glycine, L-g-glutaMyl-S-(phenylMethyl)-L-cysteinyl-2-phenyl-,1,3-diethyl ester, (2R)-

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  • Product code: starshine_CAS168682-53-9
  • Purity/Analytical Methods: >99.0%
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168682-53-9 / ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

Standard CAS: 168682-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168682-53-9
Multi CAS
No
Molecular Formula
C27H35N3O6S
Molecular Weight
529.600000
Exact Mass
529.224657
SMILES
CCOC(=O)[C@H](CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)OCC)N
InChI
InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1
InChIKey
GWEJFLVSOGNLSS-WPFOTENUSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
3
Molar refractivity
142.34
TPSA
136.82

LogP / Solubility

WLOGP
2.5
MLOGP
2.24
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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