(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 202940
• Molecular Formular: C19H27N3O6S
• Molecular Mass: 425.49918
• Monoisotopic Mass: 425.1620566
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)C)c1ccc(cc1)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O6S/c1-12-4-6-16(7-5-12)29(27,28)21-13(2)18(24)22-10-8-15(9-11-22)17(23)20-14(3)19(25)26/h4-7,13-15,21H,8-11H2,1-3H3,(H,20,23)(H,25,26)/t13-,14-/m0/s1
• InChIKey: YRYZNKAVNKSZDE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164258850
• PubChem CID: 6851226

CALCULATED PROPERTIES

• Acid pKa: 3.7380064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2219852
• LogD (pH = 7.4): -2.7500594
• Log P: 0.54012275
• Molar Refractivity: 106.0272 cm^3
• Polarizability: 41.796463 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds