(2S)-2-amino-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase ID: 59945
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)([C@H](CCC(=O)OC(C)(C)C)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-4-6(10)8(12)13/h6H,4-5,10H2,1-3H3,(H,12,13)/t6-/m0/s1
• InChIKey: OIOAKXPMBIZAHL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(tert-butoxy)-5-oxopentanoic acid
• Synonyms: L-Glutamic acid 5-tert-butyl ester; (2S)-2-Amino-5-tert-butoxy-5-oxopentanoic acid; L-谷氨酸-5-叔丁基酯

Database IDs

• CAS Number: 2419-56-9
• MDL Number: MFCD00038580
• Beilstein Number: 2049031
• PubChem SID: 162064708; 24872956
• PubChem CID: 7010573

CALCULATED PROPERTIES

• Acid pKa: 2.3054614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9944017
• LogD (pH = 7.4): -1.9973038
• Log P: -1.9943309
• Molar Refractivity: 49.8624 cm^3
• Polarizability: 20.182781 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• 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): C9H17NO4

DETAILS

Sigma Aldrich - 49518

Packaging
1 g in poly bottle