methyl 5-[(2E,3S,4S)-4-benzamido-3-acetamidothiolan-2-ylidene]pentanoate

• ChemBase ID: 184487
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: [C@@H]1([C@H](NC(=O)c2ccccc2)CS/C/1=C/CCCC(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)CCC/C=C\1/SC[C@H]([C@@H]1NC(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-13(22)20-18-15(21-19(24)14-8-4-3-5-9-14)12-26-16(18)10-6-7-11-17(23)25-2/h3-5,8-10,15,18H,6-7,11-12H2,1-2H3,(H,20,22)(H,21,24)/b16-10+/t15-,18+/m1/s1
• InChIKey: DPAIRGWTNVYHDQ-JZBCCQEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2E,3S,4S)-4-benzamido-3-acetamidothiolan-2-ylidene]pentanoate
• IUPAC Traditional name: methyl 5-[(2E,3S,4S)-4-benzamido-3-acetamidothiolan-2-ylidene]pentanoate

Database IDs

• PubChem SID: 164240397
• PubChem CID: 6875418

CALCULATED PROPERTIES

• Acid pKa: 13.460341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2646675
• LogD (pH = 7.4): 1.2646681
• Log P: 1.2646685
• Molar Refractivity: 102.7453 cm^3
• Polarizability: 39.35923 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds