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

• ChemBase ID: 207630
• Molecular Formular: C26H32N4O7S
• Molecular Mass: 544.61988
• Monoisotopic Mass: 544.19917038
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O7S/c1-18-7-9-21(10-8-18)38(36,37)29-22(15-19-5-3-2-4-6-19)26(35)30-13-11-20(12-14-30)25(34)28-16-23(31)27-17-24(32)33/h2-10,20,22,29H,11-17H2,1H3,(H,27,31)(H,28,34)(H,32,33)/t22-/m0/s1
• InChIKey: IZCDMXNYSKISOJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263540
• PubChem CID: 16401886

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.3490121
• LogD (pH = 7.4): -2.8122363
• Log P: 0.52240163
• Molar Refractivity: 138.9558 cm^3
• Polarizability: 54.41956 Å^3
• Polar Surface Area: 161.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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