(2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 329390
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C12H16N2O4S/c1-19-6-8-2-3-10(18-8)11(15)14-5-7(13)4-9(14)12(16)17/h2-3,7,9H,4-6,13H2,1H3,(H,16,17)/t7-,9-/m0/s1
• InChIKey: CMPCUTPHMCEFQP-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{5-[(methylthio)methyl]-2-furoyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3895254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.457571
• LogD (pH = 7.4): -2.4590623
• Log P: -2.455788
• Molar Refractivity: 71.194 cm^3
• Polarizability: 27.399382 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.01
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4