methyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate hydrochloride

• ChemBase ID: 152873
• Molecular Formular: C9H20ClNO3
• Molecular Mass: 225.713
• Monoisotopic Mass: 225.11317119
• SMILES: C[C@H]([C@@H](C(=O)OC)N)OC(C)(C)C.Cl
• Canonical SMILES: COC(=O)[C@H]([C@H](OC(C)(C)C)C)N.Cl
• InChI: InChI=1S/C9H19NO3.ClH/c1-6(13-9(2,3)4)7(10)8(11)12-5;/h6-7H,10H2,1-5H3;1H/t6-,7+;/m1./s1
• InChIKey: SDHKEUUZUMQSAD-HHQFNNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate hydrochloride
• IUPAC Traditional name: methyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate hydrochloride
• Synonyms: O-tert-Butyl-L-threonine methyl ester hydrochloride; O-叔丁基-L-苏氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 71989-43-0
• MDL Number: MFCD00077111
• Beilstein Number: 4716005
• PubChem SID: 24887881; 162247016
• PubChem CID: 16218568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6652288
• LogD (pH = 7.4): 0.539703
• Log P: 0.63393396
• Molar Refractivity: 49.7857 cm^3
• Polarizability: 20.305481 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C9H19NO3 · HCl

DETAILS

Sigma Aldrich - 81655

Packaging
5 g in poly bottle