tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}propanoate

• ChemBase ID: 200285
• Molecular Formular: C20H30N2O5S
• Molecular Mass: 410.5276
• Monoisotopic Mass: 410.18754307
• SMILES: S(=O)(=O)(N1C(C(=O)N[C@@H](C(=O)OC(C)(C)C)C)CCCC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C)C)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O5S/c1-14-9-11-16(12-10-14)28(25,26)22-13-7-6-8-17(22)18(23)21-15(2)19(24)27-20(3,4)5/h9-12,15,17H,6-8,13H2,1-5H3,(H,21,23)/t15-,17?/m1/s1
• InChIKey: HXLIZEHBTYRIIJ-LDCVWXEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}propanoate
• IUPAC Traditional name: tert-butyl (2R)-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}propanoate

Database IDs

• PubChem SID: 164256195
• PubChem CID: 16399605

CALCULATED PROPERTIES

• Acid pKa: 11.982615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7436905
• LogD (pH = 7.4): 2.7436805
• Log P: 2.7436905
• Molar Refractivity: 106.8945 cm^3
• Polarizability: 42.594044 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds