2-(2-phenylmethanesulfonamidoacetamido)acetic acid

• ChemBase ID: 249484
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CNS(=O)(=O)Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C11H14N2O5S/c14-10(12-7-11(15)16)6-13-19(17,18)8-9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,12,14)(H,15,16)
• InChIKey: LVJSTJISODAEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylmethanesulfonamidoacetamido)acetic acid
• IUPAC Traditional name: (2-phenylmethanesulfonamidoacetamido)acetic acid
• Synonyms: ({[(benzylsulfonyl)amino]acetyl}amino)acetic acid

Database IDs

• CAS Number: 7512-45-0
• MDL Number: MFCD06655843
• PubChem SID: 164305394
• PubChem CID: 344241

CALCULATED PROPERTIES

• Acid pKa: 3.1041937
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4289935
• LogD (pH = 7.4): -4.5261836
• Log P: -1.062211
• Molar Refractivity: 66.5881 cm^3
• Polarizability: 26.717566 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%