tert-butyl N-(3-hydroxypropyl)-N-[(2S)-2-(4-methylbenzenesulfonamido)propyl]carbamate

• ChemBase ID: 163192
• Molecular Formular: C18H30N2O5S
• Molecular Mass: 386.5062
• Monoisotopic Mass: 386.18754307
• SMILES: C[C@@H](CN(CCCO)C(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: OCCCN(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H30N2O5S/c1-14-7-9-16(10-8-14)26(23,24)19-15(2)13-20(11-6-12-21)17(22)25-18(3,4)5/h7-10,15,19,21H,6,11-13H2,1-5H3/t15-/m0/s1
• InChIKey: COKHOFQISYMIEJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxypropyl)-N-[(2S)-2-(4-methylbenzenesulfonamido)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxypropyl)-N-[(2S)-2-(4-methylbenzenesulfonamido)propyl]carbamate
• Synonyms: (S)-(3-Hydroxypropyl)[2-[[(4-methylphenyl)sulfonyl]amino]propyl]Carbamic Acid 1,1-Dimethylethyl Ester; (S)-3-{N-(tert-Butoxycarbonyl)-N-[2-(N-p-toluenesulfonyl)aminopropyl]amino-1-propanol

Database IDs

• CAS Number: 194032-19-4
• PubChem SID: 162257327
• PubChem CID: 20638411

CALCULATED PROPERTIES

• Acid pKa: 10.390566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0215914
• LogD (pH = 7.4): 2.0212035
• Log P: 2.0215964
• Molar Refractivity: 101.4498 cm^3
• Polarizability: 40.18665 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethly Acetate; Methanol
• Apperance: Yellow Oil