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

• ChemBase ID: 192308
• Molecular Formular: C12H21NO5S
• Molecular Mass: 291.36384
• Monoisotopic Mass: 291.11404378
• SMILES: [C@H]1(NC(=O)OC)[C@@H]([C@H](SC1)CCCCC(=O)OC)O
• Canonical SMILES: COC(=O)CCCC[C@H]1SC[C@H]([C@@H]1O)NC(=O)OC
• InChI: InChI=1S/C12H21NO5S/c1-17-10(14)6-4-3-5-9-11(15)8(7-19-9)13-12(16)18-2/h8-9,11,15H,3-7H2,1-2H3,(H,13,16)/t8-,9-,11+/m1/s1
• InChIKey: BZRYTBMRVXHPPB-KKZNHRDASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248218
• PubChem CID: 7081740

CALCULATED PROPERTIES

• Acid pKa: 13.56366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67590123
• LogD (pH = 7.4): 0.67590094
• Log P: 0.67590123
• Molar Refractivity: 71.1315 cm^3
• Polarizability: 28.562132 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds