tert-butyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

• ChemBase ID: 163215
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: C(NC[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C(C)C
• Canonical SMILES: CC(CNC[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C
• InChI: InChI=1S/C19H32N2O3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: NVEPLQDORJSXRO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• Synonyms: N-[(1S,2R)-2-Hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]carbamic Acid 1,1-Dimethylethyl Ester; tert-Butyl [(1S,2R)-1-Benzyl-2-hydroxy-3-(isobutylamino)propyl]carbamate

Database IDs

• CAS Number: 160232-08-6
• PubChem SID: 162257350
• PubChem CID: 9902339

CALCULATED PROPERTIES

• Acid pKa: 14.050506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.032518104
• LogD (pH = 7.4): 0.6293808
• Log P: 3.1891048
• Molar Refractivity: 96.2607 cm^3
• Polarizability: 38.313797 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid