(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-ethylpentanoic acid

• ChemBase ID: 162577
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: [C@@H](C(CC)CC)(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C12H23NO4/c1-6-8(7-2)9(10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: IWFUADFCRJVRNH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-ethylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-ethylpentanoic acid
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-3-ethyl-L-norvaline; N-Boc-3-ethyl L-Norvaline

Database IDs

• CAS Number: 35264-04-1
• PubChem SID: 162256712
• PubChem CID: 29974645

CALCULATED PROPERTIES

• Acid pKa: 4.248227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4168649
• LogD (pH = 7.4): -0.3100512
• Log P: 2.6900187
• Molar Refractivity: 63.5679 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 88-90°C

Safety Information

• Storage Condition: Refrigerator