2-amino-3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoic acid

• ChemBase ID: 247228
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: C(=O)(C(N)CSCC(=O)OC)O
• Canonical SMILES: COC(=O)CSCC(C(=O)O)N
• InChI: InChI=1S/C6H11NO4S/c1-11-5(8)3-12-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)
• InChIKey: LYBPRYKMQMJIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoic acid
• Synonyms: 2-amino-3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09944188
• PubChem SID: 164303138
• PubChem CID: 24704842

CALCULATED PROPERTIES

• Acid pKa: 1.9681764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0929143
• LogD (pH = 7.4): -3.100289
• Log P: -3.09305
• Molar Refractivity: 43.8759 cm^3
• Polarizability: 17.787308 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.296

Product Information

• Purity: 95%