tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl]carbamate

• ChemBase ID: 162655
• Molecular Formular: C29H34N2O4S
• Molecular Mass: 506.65626
• Monoisotopic Mass: 506.22392858
• SMILES: [C@H](C(=O)N(C)OC)(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(C(=O)[C@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C29H34N2O4S/c1-28(2,3)35-27(33)30-25(26(32)31(4)34-5)21-36-29(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25H,21H2,1-5H3,(H,30,33)/t25-/m1/s1
• InChIKey: PPCGNIONQKAWQY-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl]carbamate
• Synonyms: [(1R)-2-(Methoxymethylamino)-2-oxo-1-[[(triphenylmethyl)thio]methyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-S-tritylcystein-N-methoxy-N-methylamide

Database IDs

• CAS Number: 158861-38-2
• PubChem SID: 162256790
• PubChem CID: 46783711

CALCULATED PROPERTIES

• Acid pKa: 13.500211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.986081
• LogD (pH = 7.4): 5.9860806
• Log P: 5.986081
• Molar Refractivity: 145.9112 cm^3
• Polarizability: 56.63522 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid