2-(4-methoxy-3-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)-1,3-thiazolidine-4-carboxylic acid; tris(acetic acid)

• ChemBase ID: 185003
• Molecular Formular: C29H39N3O10S
• Molecular Mass: 621.69906
• Monoisotopic Mass: 621.23561546
• SMILES: n12c([C@@H]3CN(Cc4cc(C5NC(C(=O)O)CS5)ccc4OC)C[C@H](C2)C3)cccc1=O.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CC(=O)O.CC(=O)O.COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C23H27N3O4S.3C2H4O2/c1-30-20-6-5-15(22-24-18(13-31-22)23(28)29)8-17(20)12-25-9-14-7-16(11-25)19-3-2-4-21(27)26(19)10-14;3*1-2(3)4/h2-6,8,14,16,18,22,24H,7,9-13H2,1H3,(H,28,29);3*1H3,(H,3,4)
• InChIKey: XXFWBTZTGIOPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)-1,3-thiazolidine-4-carboxylic acid; tris(acetic acid)
• IUPAC Traditional name: 2-(4-methoxy-3-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)-1,3-thiazolidine-4-carboxylic acid; tris(acetic acid)

Database IDs

• PubChem SID: 164240913
• PubChem CID: 44656203

CALCULATED PROPERTIES

• Acid pKa: 2.4935331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0640018
• LogD (pH = 7.4): -1.3102899
• Log P: -1.3284553
• Molar Refractivity: 122.5122 cm^3
• Polarizability: 46.758682 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 3 CH3COOH
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds