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

• ChemBase ID: 202953
• Molecular Formular: C23H34N4O7S2
• Molecular Mass: 542.66866
• Monoisotopic Mass: 542.18689145
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)N)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H34N4O7S2/c1-15-3-5-17(6-4-15)36(33,34)26-18(11-14-35-2)22(30)27-12-9-16(10-13-27)21(29)25-19(23(31)32)7-8-20(24)28/h3-6,16,18-19,26H,7-14H2,1-2H3,(H2,24,28)(H,25,29)(H,31,32)/t18-,19-/m0/s1
• InChIKey: QQQMGJBVXUKXNN-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258863
• PubChem CID: 16400455

CALCULATED PROPERTIES

• Acid pKa: 3.6866648
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.7802824
• LogD (pH = 7.4): -3.2797737
• Log P: 0.031457815
• Molar Refractivity: 135.7285 cm^3
• Polarizability: 53.459156 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds