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CAS 115888-13-6 L-Alanyl-L-Cystine molecular structure lightbox
CAS RN: 115888-13-6

L-Alanyl-L-Cystine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS115888-13-6
  • Purity/Analytical Methods: >99.0%
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115888-13-6 / (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

SCHEMBL30830405 | DTXSID001311846 | Cystine, N,Na(2)-di-D-alanyl-

Standard CAS: 115888-13-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115888-13-6
Multi CAS
Yes
Molecular Formula
C12H22N4O6S2
Molecular Weight
382.500000
Exact Mass
382.098077
SMILES
C[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)N)C(=O)O)N
InChI
InChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1
InChIKey
OEQVHDKNSGDYCV-XAMCCFCMSA-N
Synonyms
SCHEMBL30830405 DTXSID001311846 Cystine, N,Na(2)-di-D-alanyl- 3,3'-Disulfanediylbis[2-(2-aminopropanamido)propanoic acid]

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
6
Molar refractivity
91.35
TPSA
184.84

LogP / Solubility

WLOGP
-1.8
MLOGP
-1.56
XLogP3
-6.8
Consensus LogP
-3.39
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-6.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H228 (33.3%): Flammable solid [Danger Flammable solids] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P240, P241, P264+P265, P280, P305+P354+P338, P317, and P370+P378

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