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

• ChemBase ID: 203493
• Molecular Formular: C25H39N3O6S
• Molecular Mass: 509.65866
• Monoisotopic Mass: 509.25595698
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C)C
• InChI: InChI=1S/C25H39N3O6S/c1-6-18(5)22(25(31)32)26-23(29)19-11-13-28(14-12-19)24(30)21(15-16(2)3)27-35(33,34)20-9-7-17(4)8-10-20/h7-10,16,18-19,21-22,27H,6,11-15H2,1-5H3,(H,26,29)(H,31,32)/t18?,21-,22-/m0/s1
• InChIKey: PTQHESDZOGJFKJ-VRJTXETASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259403
• PubChem CID: 16400767

CALCULATED PROPERTIES

• Acid pKa: 3.936899
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5561
• LogD (pH = 7.4): -0.06827909
• Log P: 3.1262968
• Molar Refractivity: 133.2974 cm^3
• Polarizability: 52.77793 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds