(2S)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 119481
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O5S/c1-16-7-9-19(10-8-16)30(28,29)24-13-11-18(12-14-24)21(25)23-20(22(26)27)15-17-5-3-2-4-6-17/h2-10,18,20H,11-15H2,1H3,(H,23,25)(H,26,27)/t20-/m0/s1
• InChIKey: QLZSOZMWFPKJDM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid
• Synonyms: (S)-3-phenyl-2-(1-tosylpiperidine-4-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162108066
• PubChem CID: 667367

CALCULATED PROPERTIES

• Log P: 2.732968
• Molar Refractivity: 113.3488 cm^3
• Polarizability: 44.556324 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.491223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73282766
• LogD (pH = 7.4): -0.6450287