acetyl 5-[(3S,4S)-3-(acetyloxy)-4-benzamidothiolan-2-yl]-5-(N-hydroxyamino)pentanoate

• ChemBase ID: 200468
• Molecular Formular: C20H26N2O7S
• Molecular Mass: 438.49464
• Monoisotopic Mass: 438.14607218
• SMILES: [C@H]1(C(SC[C@H]1NC(=O)c1ccccc1)C(NO)CCCC(=O)OC(=O)C)OC(=O)C
• Canonical SMILES: ONC(C1SC[C@H]([C@@H]1OC(=O)C)NC(=O)c1ccccc1)CCCC(=O)OC(=O)C
• InChI: InChI=1S/C20H26N2O7S/c1-12(23)28-17(25)10-6-9-15(22-27)19-18(29-13(2)24)16(11-30-19)21-20(26)14-7-4-3-5-8-14/h3-5,7-8,15-16,18-19,22,27H,6,9-11H2,1-2H3,(H,21,26)/t15?,16-,18+,19?/m1/s1
• InChIKey: DARYWTWIBAYGJK-YDXUJSMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl 5-[(3S,4S)-3-(acetyloxy)-4-benzamidothiolan-2-yl]-5-(N-hydroxyamino)pentanoate
• IUPAC Traditional name: acetyl 5-[(3S,4S)-3-(acetyloxy)-4-benzamidothiolan-2-yl]-5-(N-hydroxyamino)pentanoate

Database IDs

• PubChem SID: 164256378
• PubChem CID: 16399645

CALCULATED PROPERTIES

• Acid pKa: 14.949703
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.88059455
• LogD (pH = 7.4): 0.9286955
• Log P: 0.9293446
• Molar Refractivity: 119.3307 cm^3
• Polarizability: 43.30277 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds