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

• ChemBase ID: 202901
• Molecular Formular: C28H37N3O6S
• Molecular Mass: 543.67488
• Monoisotopic Mass: 543.24030692
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N3O6S/c1-4-20(3)25(28(34)35)29-26(32)22-14-16-31(17-15-22)27(33)24(18-21-8-6-5-7-9-21)30-38(36,37)23-12-10-19(2)11-13-23/h5-13,20,22,24-25,30H,4,14-18H2,1-3H3,(H,29,32)(H,34,35)/t20?,24-,25-/m0/s1
• InChIKey: WKVSFTRPXKAZBK-PTOFZMKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258811
• PubChem CID: 16400425

CALCULATED PROPERTIES

• Acid pKa: 3.936899
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9583162
• LogD (pH = 7.4): 0.3339361
• Log P: 3.528513
• Molar Refractivity: 144.2428 cm^3
• Polarizability: 56.82115 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds