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

• ChemBase ID: 202642
• Molecular Formular: C22H32N4O7S2
• Molecular Mass: 528.64208
• Monoisotopic Mass: 528.17124138
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O7S2/c1-15-3-5-17(6-4-15)35(32,33)25-18(9-12-34-2)22(31)26-10-7-16(8-11-26)21(30)24-13-19(27)23-14-20(28)29/h3-6,16,18,25H,7-14H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t18-/m0/s1
• InChIKey: QVNJWEBIZAIZBK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258552
• PubChem CID: 16400275

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.35391
• LogD (pH = 7.4): -3.8171327
• Log P: -0.48249635
• Molar Refractivity: 131.4255 cm^3
• Polarizability: 51.63241 Å^3
• Polar Surface Area: 161.98 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds