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

• ChemBase ID: 203414
• 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)CC(C)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CC(C[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/c1-19(2)17-25(28(34)35)29-26(32)22-13-15-31(16-14-22)27(33)24(18-21-7-5-4-6-8-21)30-38(36,37)23-11-9-20(3)10-12-23/h4-12,19,22,24-25,30H,13-18H2,1-3H3,(H,29,32)(H,34,35)/t24-,25-/m0/s1
• InChIKey: KSXWPIMQTLEEMT-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259324
• PubChem CID: 16400729

CALCULATED PROPERTIES

• Acid pKa: 3.9405768
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8839232
• LogD (pH = 7.4): 0.25797516
• Log P: 3.4505594
• Molar Refractivity: 144.3198 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