[(1R)-1-amino-3-(methylsulfanyl)propyl]phosphonic acid

• ChemBase ID: 1910
• Molecular Formular: C4H12NO3PS
• Molecular Mass: 185.181741
• Monoisotopic Mass: 185.02755088
• SMILES: CSCC[C@H](N)P(=O)(O)O
• Canonical SMILES: CSCC[C@@H](P(=O)(O)O)N
• InChI: InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1
• InChIKey: XKCSXHUCPYVQIW-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-amino-3-(methylsulfanyl)propyl]phosphonic acid
• IUPAC Traditional name: @methionine phosphonate
• Synonyms: Methionine Phosphonate

Database IDs

• PubChem SID: 160965365; 46508141
• PubChem CID: 444719

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.24282917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7592922
• LogD (pH = 7.4): -2.3307178
• Log P: -1.7439961
• Molar Refractivity: 41.7539 cm^3
• Polarizability: 16.980333 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.02
• LOG S: -0.78
• Solubility (Water): 3.09e+01 g/l

DETAILS

DrugBank - DB02151

Drug information: experimental