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

• ChemBase ID: 203715
• Molecular Formular: C27H34N4O7S
• Molecular Mass: 558.64646
• Monoisotopic Mass: 558.21482045
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O7S/c1-18-7-9-21(10-8-18)39(37,38)30-23(17-19-5-3-2-4-6-19)26(34)31-15-13-20(14-16-31)25(33)29-22(27(35)36)11-12-24(28)32/h2-10,20,22-23,30H,11-17H2,1H3,(H2,28,32)(H,29,33)(H,35,36)/t22-,23-/m0/s1
• InChIKey: XTTYKJGYIBXQSZ-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259625
• PubChem CID: 16400886

CALCULATED PROPERTIES

• Acid pKa: 3.6866648
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.77538437
• LogD (pH = 7.4): -2.2748766
• Log P: 1.0363559
• Molar Refractivity: 143.2588 cm^3
• Polarizability: 56.250267 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds