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

• ChemBase ID: 203077
• Molecular Formular: C24H35N3O8S
• Molecular Mass: 525.615
• Monoisotopic Mass: 525.2144861
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H35N3O8S/c1-4-16(3)21(26-36(34,35)18-7-5-15(2)6-8-18)23(31)27-13-11-17(12-14-27)22(30)25-19(24(32)33)9-10-20(28)29/h5-8,16-17,19,21,26H,4,9-14H2,1-3H3,(H,25,30)(H,28,29)(H,32,33)/t16?,19-,21-/m0/s1
• InChIKey: PTOOQKNTJVEKGC-BPWGJPQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258987
• PubChem CID: 16400515

CALCULATED PROPERTIES

• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.478357
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.6237667
• LogD (pH = 7.4): -4.781469
• Log P: 1.5190359
• Molar Refractivity: 130.4142 cm^3
• Polarizability: 51.56111 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds