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

• ChemBase ID: 203477
• Molecular Formular: C25H39N3O6S2
• Molecular Mass: 541.72366
• Monoisotopic Mass: 541.22802798
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCCCC)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCCCC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H39N3O6S2/c1-4-5-6-7-22(25(31)32)26-23(29)19-12-15-28(16-13-19)24(30)21(14-17-35-3)27-36(33,34)20-10-8-18(2)9-11-20/h8-11,19,21-22,27H,4-7,12-17H2,1-3H3,(H,26,29)(H,31,32)/t21-,22-/m0/s1
• InChIKey: CNYXXXHERLUVFC-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259387
• PubChem CID: 16400761

CALCULATED PROPERTIES

• Acid pKa: 3.996273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5346955
• LogD (pH = 7.4): -0.11385125
• Log P: 3.0477796
• Molar Refractivity: 141.4429 cm^3
• Polarizability: 55.84307 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds