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

• ChemBase ID: 3645
• Molecular Formular: C4H12NO2PS
• Molecular Mass: 169.182341
• Monoisotopic Mass: 169.03263626
• SMILES: CSCC[C@H](N)P(=O)O
• Canonical SMILES: CSCC[C@@H](P(=O)O)N
• InChI: InChI=1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1
• InChIKey: CZRBNMUARBZMHQ-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-amino-3-(methylsulfanyl)propyl]phosphinic acid
• IUPAC Traditional name: @methionine phosphinate
• Synonyms: Methionine Phosphinate

Database IDs

• PubChem SID: 160967083; 46507350
• PubChem CID: 6398483; 5288837

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.2488883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6796943
• LogD (pH = 7.4): -1.6810874
• Log P: -1.6796874
• Molar Refractivity: 39.9087 cm^3
• Polarizability: 16.463495 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.31
• LOG S: -0.76
• Solubility (Water): 2.97e+01 g/l

DETAILS

DrugBank - DB04015

Drug information: experimental