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

• ChemBase ID: 202227
• Molecular Formular: C26H33N3O6S2
• Molecular Mass: 547.68672
• Monoisotopic Mass: 547.18107779
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N3O6S2/c1-18-8-10-21(11-9-18)37(34,35)28-22(14-17-36-2)25(31)29-15-12-20(13-16-29)24(30)27-23(26(32)33)19-6-4-3-5-7-19/h3-11,20,22-23,28H,12-17H2,1-2H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1
• InChIKey: OZSFTISQEJOMNF-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258137
• PubChem CID: 16400031

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.7056596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7658618
• LogD (pH = 7.4): -0.74439067
• Log P: 2.5592163
• Molar Refractivity: 142.9799 cm^3
• Polarizability: 56.212673 Å^3
• Polar Surface Area: 132.88 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds