tert-butyl (2S)-2-amino-5-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 59657
• Molecular Formular: C16H26N2O4S
• Molecular Mass: 342.45364
• Monoisotopic Mass: 342.16132832
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC[C@@H](C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C([C@H](CCCNS(=O)(=O)c1ccc(cc1)C)N)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-5-6-14(17)15(19)22-16(2,3)4/h7-10,14,18H,5-6,11,17H2,1-4H3/t14-/m0/s1
• InChIKey: AMBCGEVZTZQOLK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-5-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-5-(4-methylbenzenesulfonamido)pentanoate
• Synonyms: tert-Butyl N~5~-[(4-methylphenyl)sulfonyl]-L-ornithinate

Database IDs

• MDL Number: MFCD00136460
• PubChem SID: 162064420
• PubChem CID: 40492287

CALCULATED PROPERTIES

• Acid pKa: 10.404267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39527467
• LogD (pH = 7.4): 1.8112597
• Log P: 1.986506
• Molar Refractivity: 90.0182 cm^3
• Polarizability: 36.24873 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false