2-(2,5-dimethylbenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 297283
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NC(Cc1ccccc1)C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cc(C)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C17H19NO4S/c1-12-8-9-13(2)16(10-12)23(21,22)18-15(17(19)20)11-14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20)
• InChIKey: NNJFSJIEQPWNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylbenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylbenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: N-(2,5-Dimethylphenylsulfonyl)-DL-phenylalanine; N-(2,5-二甲基苯基磺酰基)苯基丙氨酸

Database IDs

• MDL Number: MFCD05148229
• PubChem SID: 180682814
• PubChem CID: 43827520

CALCULATED PROPERTIES

• Acid pKa: 3.5029411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5440178
• LogD (pH = 7.4): 0.15799119
• Log P: 3.5328693
• Molar Refractivity: 88.3925 cm^3
• Polarizability: 34.77377 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 94%