ethyl 5-[(2R,3R,4S)-3,4-bis[(methoxycarbonyl)amino]thiolan-2-yl]pentanoate

• ChemBase ID: 184080
• Molecular Formular: C15H26N2O6S
• Molecular Mass: 362.44174
• Monoisotopic Mass: 362.15115756
• SMILES: [C@H]1([C@H](NC(=O)OC)CS[C@@H]1CCCCC(=O)OCC)NC(=O)OC
• Canonical SMILES: CCOC(=O)CCCC[C@H]1SC[C@H]([C@H]1NC(=O)OC)NC(=O)OC
• InChI: InChI=1S/C15H26N2O6S/c1-4-23-12(18)8-6-5-7-11-13(17-15(20)22-3)10(9-24-11)16-14(19)21-2/h10-11,13H,4-9H2,1-3H3,(H,16,19)(H,17,20)/t10-,11-,13-/m1/s1
• InChIKey: GKCWBSANFAZKKX-NQBHXWOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(2R,3R,4S)-3,4-bis[(methoxycarbonyl)amino]thiolan-2-yl]pentanoate
• IUPAC Traditional name: ethyl 5-[(2R,3R,4S)-3,4-bis[(methoxycarbonyl)amino]thiolan-2-yl]pentanoate

Database IDs

• PubChem SID: 164239990
• PubChem CID: 5339936

CALCULATED PROPERTIES

• Acid pKa: 13.638577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3639652
• LogD (pH = 7.4): 1.3639649
• Log P: 1.3639652
• Molar Refractivity: 88.605 cm^3
• Polarizability: 35.403084 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds