(2R)-2-amino-3-(propyldisulfanyl)propanal

• ChemBase ID: 3311
• Molecular Formular: C6H13NOS2
• Molecular Mass: 179.30352
• Monoisotopic Mass: 179.04385604
• SMILES: N[C@H](C=O)CSSCCC
• Canonical SMILES: CCCSSC[C@@H](C=O)N
• InChI: InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1
• InChIKey: JOUZYBMKOXDVCY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(propyldisulfanyl)propanal
• IUPAC Traditional name: (2R)-2-amino-3-(propyldisulfanyl)propanal
• Synonyms: S,S-Propylthiocysteine

Database IDs

• PubChem SID: 46507799; 160966752
• PubChem CID: 17754128

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3537192
• LogD (pH = 7.4): 0.284183
• Log P: 0.68357563
• Molar Refractivity: 49.3289 cm^3
• Polarizability: 19.54688 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.13
• LOG S: -2.05
• Solubility (Water): 1.60e+00 g/l

DETAILS

DrugBank - DB03654

Drug information: experimental