(2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 2610
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: N([C@@H](CCSC)C(=O)O)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)O
• InChI: InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
• InChIKey: LWQBAQJPCYBWJQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: @N-carboxymethionine
• Synonyms: N-Carboxymethionine

Database IDs

• PubChem SID: 46508277; 160966059
• PubChem CID: 17753927

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4845755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9052925
• LogD (pH = 7.4): -6.047811
• Log P: 0.36496076
• Molar Refractivity: 43.8843 cm^3
• Polarizability: 17.194649 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.03
• LOG S: -1.44
• Solubility (Water): 7.08e+00 g/l

DETAILS

DrugBank - DB02899

Drug information: experimental