tert-butyl N-[(1S)-1-[(benzyloxy)carbamoyl]-2-hydroxyethyl]carbamate

• ChemBase ID: 161456
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: c1(CONC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccccc1
• Canonical SMILES: OC[C@@H](C(=O)NOCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)16-12(9-18)13(19)17-21-10-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,20)(H,17,19)/t12-/m0/s1
• InChIKey: BEXBKUKHTOBXHW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[(benzyloxy)carbamoyl]-2-hydroxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(benzyloxycarbamoyl)-2-hydroxyethyl]carbamate
• Synonyms: [(1S)-1-(Hydroxymethyl)-2-oxo-2-[(phenylmethoxy)amino]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; L-[1-[(Benzyloxy)carbamoyl]-2-hydroxyethyl]carbamic Acid tert-Butyl Ester; NSC 337388; O-Benzyl-α-N-tert-Boc-L-serinehydroxamic Acid

Database IDs

• CAS Number: 26048-92-0
• PubChem SID: 162255591
• PubChem CID: 333716

CALCULATED PROPERTIES

• Acid pKa: 4.6721997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51805556
• LogD (pH = 7.4): 0.22209811
• Log P: 1.1587856
• Molar Refractivity: 79.5957 cm^3
• Polarizability: 31.382051 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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