tert-butyl (2R)-3-(benzylsulfanyl)-2-{[2-(tert-butoxy)-2-oxoethyl]amino}propanoate

• ChemBase ID: 161951
• Molecular Formular: C20H31NO4S
• Molecular Mass: 381.52944
• Monoisotopic Mass: 381.19737948
• SMILES: c1cccc(c1)CSC[C@@H](C(=O)OC(C)(C)C)NCC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN[C@H](C(=O)OC(C)(C)C)CSCc1ccccc1
• InChI: InChI=1S/C20H31NO4S/c1-19(2,3)24-17(22)12-21-16(18(23)25-20(4,5)6)14-26-13-15-10-8-7-9-11-15/h7-11,16,21H,12-14H2,1-6H3/t16-/m0/s1
• InChIKey: CXNYTEAMBHKWNF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-3-(benzylsulfanyl)-2-{[2-(tert-butoxy)-2-oxoethyl]amino}propanoate
• IUPAC Traditional name: tert-butyl (2R)-3-(benzylsulfanyl)-2-{[2-(tert-butoxy)-2-oxoethyl]amino}propanoate
• Synonyms: N-[2-(1,1-Dimethylethoxy)-2-oxoethyl]-S-(phenylmethyl)-L-cysteine 1,1-Dimethylethyl Ester; 3-Benzylsulfanyl-2-(tert-butoxycarbonylmethyl-amino)-propionic Acid tert-Butyl Ester

Database IDs

• CAS Number: 1331889-60-1
• PubChem SID: 162256086
• PubChem CID: 29973780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7873807
• LogD (pH = 7.4): 3.7878106
• Log P: 3.787816
• Molar Refractivity: 105.545 cm^3
• Polarizability: 42.227726 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil