(2S)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 203101
• Molecular Formular: C27H35N3O6S
• Molecular Mass: 529.6483
• Monoisotopic Mass: 529.22465686
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H35N3O6S/c1-4-19(3)23(29-37(35,36)22-12-10-18(2)11-13-22)26(32)30-16-14-21(15-17-30)25(31)28-24(27(33)34)20-8-6-5-7-9-20/h5-13,19,21,23-24,29H,4,14-17H2,1-3H3,(H,28,31)(H,33,34)/t19?,23-,24-/m0/s1
• InChIKey: SHFUECUZXIUHFD-SXZQLXHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164259011
• PubChem CID: 16400532

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4464973
• LogD (pH = 7.4): -0.06375576
• Log P: 3.2398517
• Molar Refractivity: 139.4878 cm^3
• Polarizability: 54.982174 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds