benzenesulfonic acid (4-nitrophenyl)methyl (2S)-2-aminopropanoate

• ChemBase ID: 120339
• Molecular Formular: C16H18N2O7S
• Molecular Mass: 382.38832
• Monoisotopic Mass: 382.08347193
• SMILES: S(=O)(=O)(c1ccccc1)O.[N+](=O)(c1ccc(COC(=O)[C@@H](N)C)cc1)[O-]
• Canonical SMILES: OS(=O)(=O)c1ccccc1.C[C@@H](C(=O)OCc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C10H12N2O4.C6H6O3S/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;7-10(8,9)6-4-2-1-3-5-6/h2-5,7H,6,11H2,1H3;1-5H,(H,7,8,9)/t7-;/m0./s1
• InChIKey: GVMSFDXOJRBTQR-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid (4-nitrophenyl)methyl (2S)-2-aminopropanoate
• IUPAC Traditional name: benzenesulfonic acid (4-nitrophenyl)methyl (2S)-2-aminopropanoate
• Synonyms: (S)-4-nitrobenzyl 2-aminopropanoate benzenesulfonate

Database IDs

• PubChem SID: 162214692
• PubChem CID: 16682450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5867242
• LogD (pH = 7.4): 0.9603688
• Log P: 1.2316401
• Molar Refractivity: 57.2037 cm^3
• Polarizability: 21.8998 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C6H5SO3H