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

• ChemBase ID: 202790
• Molecular Formular: C20H28N4O7S
• Molecular Mass: 468.52392
• Monoisotopic Mass: 468.16787026
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)C)c1ccc(cc1)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O7S/c1-12-3-5-15(6-4-12)32(30,31)23-13(2)19(27)24-9-7-14(8-10-24)18(26)22-16(20(28)29)11-17(21)25/h3-6,13-14,16,23H,7-11H2,1-2H3,(H2,21,25)(H,22,26)(H,28,29)/t13-,16-/m0/s1
• InChIKey: GTXWUSJPRVUSBI-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258700
• PubChem CID: 16400357

CALCULATED PROPERTIES

• Acid pKa: 3.6094854
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.7948656
• LogD (pH = 7.4): -4.248761
• Log P: -0.90863174
• Molar Refractivity: 113.8848 cm^3
• Polarizability: 44.919643 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds