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

• ChemBase ID: 202480
• 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)Cc2ccccc2)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H37N3O6S/c1-19(2)17-24(30-38(36,37)23-11-9-20(3)10-12-23)27(33)31-15-13-22(14-16-31)26(32)29-25(28(34)35)18-21-7-5-4-6-8-21/h4-12,19,22,24-25,30H,13-18H2,1-3H3,(H,29,32)(H,34,35)/t24-,25-/m0/s1
• InChIKey: LVPYCCYRBXQBCX-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258390
• PubChem CID: 16400179

CALCULATED PROPERTIES

• Acid pKa: 3.860519
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8067713
• LogD (pH = 7.4): 0.21659592
• 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