(2S)-3-amino-2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 178768
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: C([C@H](NS(=O)(=O)c1ccc(cc1)C)C(=O)O)N
• Canonical SMILES: NC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H14N2O4S/c1-7-2-4-8(5-3-7)17(15,16)12-9(6-11)10(13)14/h2-5,9,12H,6,11H2,1H3,(H,13,14)/t9-/m0/s1
• InChIKey: NOFBBVASBDIESZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: N-2-Tosyl-L-2,3-diaminopropionic Acid; (S)-3-Amino-2-[(4-tolylsulfonyl)amino]propionic Acid; NSC 263145; Nα-Tosyl-L-α,β-diaminopropionic Acid

Database IDs

• CAS Number: 21753-19-5
• PubChem SID: 164234678
• PubChem CID: 1558916

CALCULATED PROPERTIES

• Acid pKa: 2.5445294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0536993
• LogD (pH = 7.4): -2.0593796
• Log P: -2.0535948
• Molar Refractivity: 61.9335 cm^3
• Polarizability: 25.012861 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C