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CAS 113626-33-8 L-Form molecular structure lightbox
CAS RN: 113626-33-8

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  • Product code: starshine_CAS113626-33-8
  • Purity/Analytical Methods: >99.0%
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113626-33-8 / (2R)-2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid

Penicillamine disulfide, L- | L-Valine, 3,3'-dithiobis- | Penicillamine disulfide L-form [MI]

Standard CAS: 113626-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113626-33-8
Multi CAS
Yes
Molecular Formula
C10H20N2O4S2
Molecular Weight
296.400000
Exact Mass
296.086449
SMILES
CC(C)([C@@H](C(=O)O)N)SSC(C)(C)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m1/s1
InChIKey
POYPKGFSZHXASD-PHDIDXHHSA-N
Synonyms
Penicillamine disulfide, L- L-Valine, 3,3'-dithiobis- Penicillamine disulfide L-form [MI] UNII-4068OHN8SA 4068OHN8SA

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
74.56
TPSA
126.64

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
-5
Consensus LogP
-1.19
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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