(2S)-3-(2-hydroxy-3-methoxyphenyl)-2-(phenylformamido)propanoic acid

• ChemBase ID: 812324
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: N([C@@H](Cc1c(c(ccc1)OC)O)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cccc(c1O)C[C@@H](C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H17NO5/c1-23-14-9-5-8-12(15(14)19)10-13(17(21)22)18-16(20)11-6-3-2-4-7-11/h2-9,13,19H,10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: KYEDQSPMZFJTCW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2-hydroxy-3-methoxyphenyl)-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(2-hydroxy-3-methoxyphenyl)-2-(phenylformamido)propanoic acid
• Synonyms: N-BENZOYL-3-(2-HYDROXY-3-METHOXYPHENYL)-ALANINE

Database IDs

• CAS Number: 101878-45-9

CALCULATED PROPERTIES

• Acid pKa: 3.435069
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23536442
• LogD (pH = 7.4): -1.1060492
• Log P: 2.2893996
• Molar Refractivity: 83.6747 cm^3
• Polarizability: 31.951056 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%