tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-sulfanylbutanoate

• ChemBase ID: 798921
• Molecular Formular: C13H25NO4S
• Molecular Mass: 291.4069
• Monoisotopic Mass: 291.15042929
• SMILES: C(=O)([C@H](CCS)NC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: SCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4S/c1-12(2,3)17-10(15)9(7-8-19)14-11(16)18-13(4,5)6/h9,19H,7-8H2,1-6H3,(H,14,16)/t9-/m0/s1
• InChIKey: AFSKWXGSKKCBDW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-sulfanylbutanoate
• IUPAC Traditional name: tert-butyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-sulfanylbutanoate
• Synonyms: (S)-tert-butyl 2-(tert-butoxycarbonylamino)-4-mercaptobutanoate

Database IDs

• CAS Number: 630108-94-0

CALCULATED PROPERTIES

• Acid pKa: 10.181829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3776505
• LogD (pH = 7.4): 2.3769934
• Log P: 2.3776588
• Molar Refractivity: 76.3827 cm^3
• Polarizability: 30.432505 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%