(2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 119620
• Molecular Formular: C19H22N2O7S
• Molecular Mass: 422.45218
• Monoisotopic Mass: 422.11477205
• SMILES: S(=O)(=O)(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CO)c1ccc(cc1)C
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O7S/c1-12-2-8-15(9-3-12)29(27,28)21-17(11-22)18(24)20-16(19(25)26)10-13-4-6-14(23)7-5-13/h2-9,16-17,21-23H,10-11H2,1H3,(H,20,24)(H,25,26)/t16-,17-/m0/s1
• InChIKey: NLJRARZQPGDYSK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-3-hydroxy-2-(4-methylbenzenesulfonamido)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-2-((S)-3-hydroxy-2-(4-methylphenylsulfonamido)propanamido)-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 162107696
• PubChem CID: 1770662

CALCULATED PROPERTIES

• Acid pKa: 3.103287
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.235178
• LogD (pH = 7.4): -2.3323197
• Log P: 1.1324537
• Molar Refractivity: 104.1733 cm^3
• Polarizability: 41.07996 Å^3
• Polar Surface Area: 153.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds