2-[({[(4-methoxyphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 41319
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: C(=O)(NCc1ccc(cc1)OC)CSCC(=O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CSCC(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-17-10-4-2-9(3-5-10)6-13-11(14)7-18-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: YPXMMDXZXALGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[(4-methoxyphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[(4-methoxyphenyl)methyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: 2-({2-[(4-Methoxybenzyl)amino]-2-oxoethyl}sulfanyl)acetic acid

Database IDs

• CAS Number: 338421-45-7
• MDL Number: MFCD00202395
• PubChem SID: 162046082
• PubChem CID: 2763894

CALCULATED PROPERTIES

• Acid pKa: 3.9186409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0473194
• LogD (pH = 7.4): -2.6634474
• Log P: 0.5404136
• Molar Refractivity: 69.1508 cm^3
• Polarizability: 26.888208 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%