(2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 3049
• Molecular Formular: C6H12N2O3S
• Molecular Mass: 192.23608
• Monoisotopic Mass: 192.05686325
• SMILES: CSCC[C@@H](NC(=O)N)C(=O)O
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)N
• InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
• InChIKey: DEWDMTSMCKXBNP-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: @N-carbamyl-D-methionine
• Synonyms: N-Carbamyl-D-Methionine

Database IDs

• PubChem SID: 46506719; 160966495
• PubChem CID: 448878

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9426732
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0065744
• LogD (pH = 7.4): -3.6330047
• Log P: -0.44198188
• Molar Refractivity: 45.7065 cm^3
• Polarizability: 17.831081 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.88
• LOG S: -1.18
• Solubility (Water): 1.28e+01 g/l

DETAILS

DrugBank - DB03364

Drug information: experimental