(2S)-3-hydroxy-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 202650
• Molecular Formular: C22H33N3O7S
• Molecular Mass: 483.57832
• Monoisotopic Mass: 483.20392141
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O7S/c1-13(2)18(24-33(31,32)17-7-5-14(3)6-8-17)21(28)25-11-9-16(10-12-25)20(27)23-19(15(4)26)22(29)30/h5-8,13,15-16,18-19,24,26H,9-12H2,1-4H3,(H,23,27)(H,29,30)/t15?,18-,19-/m0/s1
• InChIKey: CJGOGSAFZRPKDE-IROOXBOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258560
• PubChem CID: 16400279

CALCULATED PROPERTIES

• Acid pKa: 3.6550531
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0449756
• LogD (pH = 7.4): -2.5261745
• Log P: 0.79728305
• Molar Refractivity: 120.9853 cm^3
• Polarizability: 47.947487 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds