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

• ChemBase ID: 202571
• Molecular Formular: C22H32N4O7S
• Molecular Mass: 496.57708
• Monoisotopic Mass: 496.19917038
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O7S/c1-13(2)19(25-34(32,33)16-6-4-14(3)5-7-16)21(29)26-10-8-15(9-11-26)20(28)24-17(22(30)31)12-18(23)27/h4-7,13,15,17,19,25H,8-12H2,1-3H3,(H2,23,27)(H,24,28)(H,30,31)/t17-,19-/m0/s1
• InChIKey: SKOMASJMHUXMOB-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258481
• PubChem CID: 16400233

CALCULATED PROPERTIES

• Acid pKa: 3.6094854
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9073703
• LogD (pH = 7.4): -3.3612678
• Log P: -0.021136547
• Molar Refractivity: 122.8804 cm^3
• Polarizability: 48.568405 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds