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

• ChemBase ID: 203705
• Molecular Formular: C22H32N4O7S2
• Molecular Mass: 528.64208
• Monoisotopic Mass: 528.17124138
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)N)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O7S2/c1-14-3-5-16(6-4-14)35(32,33)25-17(9-12-34-2)21(29)26-10-7-15(8-11-26)20(28)24-18(22(30)31)13-19(23)27/h3-6,15,17-18,25H,7-13H2,1-2H3,(H2,23,27)(H,24,28)(H,30,31)/t17-,18-/m0/s1
• InChIKey: YSJPODHAEPIWHO-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259615
• PubChem CID: 16400879

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): -2.1434371
• LogD (pH = 7.4): -3.597334
• Log P: -0.2572034
• Molar Refractivity: 130.9735 cm^3
• Polarizability: 51.63241 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.6094854
• H Acceptors: 7

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds