(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid

• ChemBase ID: 69628
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)CCO)O
• Canonical SMILES: OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m0/s1
• InChIKey: PZEMWPDUXBZKJN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoic acid
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine; (S)-2-(tert-Butoxycarbonylamino)-4-hydroxybutanoic Acid; N-tert-Butoxycarbonyl-L-homoserine; N-Boc-L-Homoserine; (S)-2-(Boc-amino)-3-methoxypropionic acid; N-tert-Butoxycarbonyl-O-methyl-L-serine; N-Boc-O-methyl-L-serine; Boc-L-Homoserine; N-Boc-O-甲基-L-丝氨酸

Database IDs

• CAS Number: 41088-86-2; 51293-47-1
• MDL Number: MFCD00153314; MFCD00057839
• PubChem SID: 162035354
• PubChem CID: 13066457

CALCULATED PROPERTIES

• Acid pKa: 3.8952835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6838058
• LogD (pH = 7.4): -3.2895858
• Log P: -0.07356416
• Molar Refractivity: 51.7794 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - B656230

Protected L-Homoserine (H615010).