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

• ChemBase ID: 181562
• Molecular Formular: C14H24N2O6S
• Molecular Mass: 348.41516
• Monoisotopic Mass: 348.1355075
• SMILES: [C@H]1([C@H](NC(=O)OC)CS[C@@H]1CCCCC(=O)OC)NC(=O)OC
• Canonical SMILES: COC(=O)N[C@H]1[C@@H](CCCCC(=O)OC)SC[C@H]1NC(=O)OC
• InChI: InChI=1S/C14H24N2O6S/c1-20-11(17)7-5-4-6-10-12(16-14(19)22-3)9(8-23-10)15-13(18)21-2/h9-10,12H,4-8H2,1-3H3,(H,15,18)(H,16,19)/t9-,10-,12-/m1/s1
• InChIKey: PIBDLFSMWIKWTO-CKYFFXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237472
• PubChem CID: 7075010

CALCULATED PROPERTIES

• Acid pKa: 13.679792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0071572
• LogD (pH = 7.4): 1.007157
• Log P: 1.0071572
• Molar Refractivity: 83.8564 cm^3
• Polarizability: 33.579754 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds