3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-olate

• ChemBase ID: 87146
• Molecular Formular: C12H21N2O3S-
• Molecular Mass: 273.37174
• Monoisotopic Mass: 273.12728854
• SMILES: N1(C(C(=CC1(C)C)CSC[C@H](N)C(=O)O)(C)C)[O-]
• Canonical SMILES: N[C@H](C(=O)O)CSCC1=CC(N(C1(C)C)[O-])(C)C
• InChI: InChI=1S/C12H21N2O3S/c1-11(2)5-8(12(3,4)14(11)17)6-18-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3,(H,15,16)/q-1/t9-/m0/s1
• InChIKey: DALIMQZONOXIPR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-olate
• IUPAC Traditional name: 3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethylpyrrol-1-olate
• Synonyms: L-2-Amino-3-[thiomethyl-1-(1-oxyl-2,2,5,5-tetramethyl-3-pyrrolinyl)]propionic acid

Database IDs

• MDL Number: MFCD07783012
• PubChem SID: 162074262
• PubChem CID: 44119297

CALCULATED PROPERTIES

• Acid pKa: 2.61103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.852043
• LogD (pH = 7.4): -1.8589272
• Log P: -1.8519154
• Molar Refractivity: 72.5191 cm^3
• Polarizability: 28.835781 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR3040T

A synthetic spin-labelled amino which can be used as a biophysical probe to detect structural changes in proteins & the interaction of proteins with other macromolecules.