methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 160426
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: c1cc(c(cc1)S[C@@H](c1ccc(cc1)OC)[C@@H](O)C(=O)OC)N
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccc(cc1)OC)Sc1ccccc1N)O
• InChI: InChI=1S/C17H19NO4S/c1-21-12-9-7-11(8-10-12)16(15(19)17(20)22-2)23-14-6-4-3-5-13(14)18/h3-10,15-16,19H,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: MPWGGMIUPWSNEV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S,3S)-3-[(2-aminophenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoate
• Synonyms: [S-(R*,R*)]-β-[(2-Aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester; (αS,βS)-β-[(2-Aminophenyl)thio]-α-hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 99109-07-6
• PubChem SID: 162254561
• PubChem CID: 10131714

CALCULATED PROPERTIES

• Acid pKa: 12.05672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.256561
• LogD (pH = 7.4): 2.2592833
• Log P: 2.259328
• Molar Refractivity: 91.33 cm^3
• Polarizability: 35.379765 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A626980

An impurity of Diltiazem (D460620).