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

• ChemBase ID: 203182
• Molecular Formular: C23H33N3O8S2
• Molecular Mass: 543.65342
• Monoisotopic Mass: 543.17090703
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O8S2/c1-15-3-5-17(6-4-15)36(33,34)25-18(11-14-35-2)22(30)26-12-9-16(10-13-26)21(29)24-19(23(31)32)7-8-20(27)28/h3-6,16,18-19,25H,7-14H2,1-2H3,(H,24,29)(H,27,28)(H,31,32)/t18-,19-/m0/s1
• InChIKey: ONACSDWHVUFOGW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259092
• PubChem CID: 16400582

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.304402
• LogD (pH = 7.4): -5.462104
• Log P: 0.8384004
• Molar Refractivity: 133.9063 cm^3
• Polarizability: 52.79944 Å^3
• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds