(2S)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 202487
• Molecular Formular: C26H33N3O6S
• Molecular Mass: 515.62172
• Monoisotopic Mass: 515.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H33N3O6S/c1-17(2)22(28-36(34,35)21-11-9-18(3)10-12-21)25(31)29-15-13-20(14-16-29)24(30)27-23(26(32)33)19-7-5-4-6-8-19/h4-12,17,20,22-23,28H,13-16H2,1-3H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: BUKIYBRHWQNVOV-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164258397
• PubChem CID: 16400186

CALCULATED PROPERTIES

• Acid pKa: 3.7056596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0019287
• LogD (pH = 7.4): -0.5083242
• Log P: 2.795283
• Molar Refractivity: 134.8868 cm^3
• Polarizability: 53.14762 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