(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 202251
• Molecular Formular: C25H31N3O6S
• Molecular Mass: 501.59514
• Monoisotopic Mass: 501.19335673
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O6S/c1-17-8-10-21(11-9-17)35(33,34)27-22(16-19-6-4-3-5-7-19)24(30)28-14-12-20(13-15-28)23(29)26-18(2)25(31)32/h3-11,18,20,22,27H,12-16H2,1-2H3,(H,26,29)(H,31,32)/t18-,22-/m0/s1
• InChIKey: ROBPZEORFCNERM-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164258161
• PubChem CID: 16400046

CALCULATED PROPERTIES

• Acid pKa: 3.7380064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.43434113
• LogD (pH = 7.4): -1.0937347
• Log P: 2.196449
• Molar Refractivity: 130.6462 cm^3
• Polarizability: 51.31752 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds