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

• ChemBase ID: 202618
• Molecular Formular: C26H31N3O8S
• Molecular Mass: 545.60464
• Monoisotopic Mass: 545.18318597
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O8S/c1-17-7-9-20(10-8-17)38(36,37)28-21(15-18-5-3-2-4-6-18)25(33)29-13-11-19(12-14-29)24(32)27-22(26(34)35)16-23(30)31/h2-10,19,21-22,28H,11-16H2,1H3,(H,27,32)(H,30,31)(H,34,35)/t21-,22-/m0/s1
• InChIKey: QGYPSDQPKQGWJK-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258528
• PubChem CID: 16400258

CALCULATED PROPERTIES

• Acid pKa: 3.4777706
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.75082797
• LogD (pH = 7.4): -3.7129352
• Log P: 1.5546372
• Molar Refractivity: 136.6816 cm^3
• Polarizability: 53.753918 Å^3
• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds