benzyl N-[(2R,3S)-4-chloro-3-hydroxy-1-(phenylsulfanyl)butan-2-yl]carbamate

• ChemBase ID: 163642
• Molecular Formular: C18H20ClNO3S
• Molecular Mass: 365.8743
• Monoisotopic Mass: 365.08524219
• SMILES: ClC[C@H]([C@H](CSc1ccccc1)NC(=O)OCc1ccccc1)O
• Canonical SMILES: ClC[C@H]([C@@H](NC(=O)OCc1ccccc1)CSc1ccccc1)O
• InChI: InChI=1S/C18H20ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1
• InChIKey: YMCLVAZUQJPLTE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R,3S)-4-chloro-3-hydroxy-1-(phenylsulfanyl)butan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R,3S)-4-chloro-3-hydroxy-1-(phenylsulfanyl)butan-2-yl]carbamate
• Synonyms: (2S,3R)-1-Chloro-3-[(phenylmethoxy)carbonyl]amino-4-(phenylthio)butan-2-ol; N-[(1R,2S)-3-Chloro-2-hydroxy-1-[(phenylthio)methyl]propyl]carbamic Acid Phenylmethyl Ester; (2S,3R)-3-Carbobenzyloxyamino-1-chloro-4-phenylthio-butan-2-ol

Database IDs

• CAS Number: 159878-02-1
• PubChem SID: 162257777
• PubChem CID: 9951031

CALCULATED PROPERTIES

• Acid pKa: 13.254821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8013265
• LogD (pH = 7.4): 3.801326
• Log P: 3.8013265
• Molar Refractivity: 97.6259 cm^3
• Polarizability: 38.357582 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 114-116°C

Safety Information

• Storage Condition: Refrigerator