(2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 203207
• Molecular Formular: C26H33N3O7S
• Molecular Mass: 531.62112
• Monoisotopic Mass: 531.20392141
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H33N3O7S/c1-17-8-10-21(11-9-17)37(35,36)28-22(16-19-6-4-3-5-7-19)25(32)29-14-12-20(13-15-29)24(31)27-23(18(2)30)26(33)34/h3-11,18,20,22-23,28,30H,12-16H2,1-2H3,(H,27,31)(H,33,34)/t18?,22-,23-/m0/s1
• InChIKey: YXRGVCNUKFIEBH-BFLQJQPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]piperidin-4-yl}formamido)butanoic acid

Database IDs

• PubChem SID: 164259117
• PubChem CID: 16400600

CALCULATED PROPERTIES

• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.6550531
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.2761445
• LogD (pH = 7.4): -1.7573442
• Log P: 1.5661142
• Molar Refractivity: 136.6087 cm^3
• Polarizability: 53.80536 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds