(2R)-2-amino-3-(nonylsulfanyl)propanoic acid

• ChemBase ID: 5482
• Molecular Formular: C12H25NO2S
• Molecular Mass: 247.3974
• Monoisotopic Mass: 247.16060005
• SMILES: N[C@@H](CSCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1
• InChIKey: NYQGIUKEPYHDNY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(nonylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(nonylsulfanyl)propanoic acid
• Synonyms: S-NONYL-CYSTEINE

Database IDs

• PubChem SID: 160968910; 99444320
• PubChem CID: 46937099

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5105572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0383909
• LogD (pH = 7.4): 1.0314811
• Log P: 1.0384412
• Molar Refractivity: 69.8024 cm^3
• Polarizability: 27.929241 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.99
• LOG S: -3.97
• Solubility (Water): 2.63e-02 g/l

DETAILS

DrugBank - DB07849

Drug information: experimental